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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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/rna-70e84939/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-70e84939/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -207.777076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.777076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.777076 (E_RNA) where: Base-Base interactions energy: -112.282 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.053 local terms energy: -95.442705 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -18.623 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: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -206.961847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.961847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.961847 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.180 local terms energy: -95.239832 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.603 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 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: 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -215.144505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.144505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.144505 (E_RNA) where: Base-Base interactions energy: -119.272 where: short stacking energy: -82.888 Base-Backbone interact. energy: -1.306 local terms energy: -94.566751 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -15.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -216.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.657982 (E_RNA) where: Base-Base interactions energy: -136.245 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.352 local terms energy: -80.061148 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 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: 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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -206.136886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.136886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.136886 (E_RNA) where: Base-Base interactions energy: -109.823 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.431 local terms energy: -95.883139 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -235.857718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.857718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.857718 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.541 local terms energy: -96.577733 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -136.558750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.558750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.558750 (E_RNA) where: Base-Base interactions energy: -45.564 where: short stacking energy: -43.991 Base-Backbone interact. energy: 0.046 local terms energy: -91.040934 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -9.942 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: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 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: 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -217.270245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.270245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.270245 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -55.951 Base-Backbone interact. energy: -0.659 local terms energy: -87.662697 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -236.694134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.694134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.694134 (E_RNA) where: Base-Base interactions energy: -144.908 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.661 local terms energy: -91.125109 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -11.884 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -142.609844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.609844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.609844 (E_RNA) where: Base-Base interactions energy: -62.452 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.143 local terms energy: -80.015175 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -7.600 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: 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.433 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: 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -252.091090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.091090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.091090 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -60.176 Base-Backbone interact. energy: -2.270 local terms energy: -96.200596 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -13.952 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -216.142840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142840 (E_RNA) where: Base-Base interactions energy: -132.103 where: short stacking energy: -59.143 Base-Backbone interact. energy: -0.156 local terms energy: -83.884485 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -12.256 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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -148.650569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.650569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.650569 (E_RNA) where: Base-Base interactions energy: -59.510 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.126 local terms energy: -89.013954 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.093 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: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 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: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.695076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695076 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.257 local terms energy: -79.239870 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.960 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -123.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.515878 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.077 local terms energy: -74.821193 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 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: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -304.916082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.916082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.916082 (E_RNA) where: Base-Base interactions energy: -202.801 where: short stacking energy: -88.957 Base-Backbone interact. energy: 0.244 local terms energy: -102.359369 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -146.328756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.328756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.328756 (E_RNA) where: Base-Base interactions energy: -55.704 where: short stacking energy: -50.200 Base-Backbone interact. energy: 0.995 local terms energy: -91.619684 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -198.305937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305937 (E_RNA) where: Base-Base interactions energy: -111.452 where: short stacking energy: -58.936 Base-Backbone interact. energy: -0.412 local terms energy: -86.442438 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -173.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446795 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.352 local terms energy: -78.837420 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -151.917545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.917545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.917545 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -37.276 Base-Backbone interact. energy: -1.480 local terms energy: -78.229396 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -3.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -109.356127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.356127 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.353 local terms energy: -74.532830 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -354.172531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.172531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.172531 (E_RNA) where: Base-Base interactions energy: -246.924 where: short stacking energy: -103.495 Base-Backbone interact. energy: -0.479 local terms energy: -106.769437 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -28.466 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: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -229.547092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.547092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547092 (E_RNA) where: Base-Base interactions energy: -130.875 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.070 local terms energy: -98.602760 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -156.126103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.126103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.126103 (E_RNA) where: Base-Base interactions energy: -69.496 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.074 local terms energy: -86.556202 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -179.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.832143 (E_RNA) where: Base-Base interactions energy: -101.173 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.282 local terms energy: -78.377268 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -189.967531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.967531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.967531 (E_RNA) where: Base-Base interactions energy: -109.331 where: short stacking energy: -51.812 Base-Backbone interact. energy: -1.138 local terms energy: -79.498256 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -163.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.259641 (E_RNA) where: Base-Base interactions energy: -76.565 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.799 local terms energy: -85.894988 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -112.218287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.218287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.218287 (E_RNA) where: Base-Base interactions energy: -38.732 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.209 local terms energy: -73.278049 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -1.008 tors. eta vs tors. theta energy: -4.004 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -134.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.113419 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -41.853 Base-Backbone interact. energy: -0.250 local terms energy: -78.675221 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 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: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -353.597838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.597838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.597838 (E_RNA) where: Base-Base interactions energy: -242.068 where: short stacking energy: -106.965 Base-Backbone interact. energy: -0.015 local terms energy: -111.514485 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -233.899701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.899701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.899701 (E_RNA) where: Base-Base interactions energy: -132.801 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.404 local terms energy: -100.694367 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -200.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.462155 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.684 local terms energy: -82.566579 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -149.866246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.866246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.866246 (E_RNA) where: Base-Base interactions energy: -55.275 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.193 local terms energy: -94.398046 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -177.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.157267 (E_RNA) where: Base-Base interactions energy: -107.993 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.188 local terms energy: -68.976885 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -125.930170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.930170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.930170 (E_RNA) where: Base-Base interactions energy: -44.951 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.470 local terms energy: -80.509759 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -9.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -115.512807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.512807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.512807 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.142 local terms energy: -71.464838 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -12.432 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -113.224524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224524 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -35.822 Base-Backbone interact. energy: -0.119 local terms energy: -68.557390 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -374.530982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.530982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.530982 (E_RNA) where: Base-Base interactions energy: -254.439 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.170 local terms energy: -119.922434 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -261.288509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.288509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.288509 (E_RNA) where: Base-Base interactions energy: -150.738 where: short stacking energy: -84.796 Base-Backbone interact. energy: -1.071 local terms energy: -109.479747 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -154.151223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.151223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.151223 (E_RNA) where: Base-Base interactions energy: -58.010 where: short stacking energy: -58.010 Base-Backbone interact. energy: -0.172 local terms energy: -95.969270 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -180.104482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.104482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.104482 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -54.536 Base-Backbone interact. energy: 0.265 local terms energy: -84.154006 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -7.321 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: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -123.174895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.174895 (E_RNA) where: Base-Base interactions energy: -38.165 where: short stacking energy: -36.530 Base-Backbone interact. energy: 0.681 local terms energy: -85.690876 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -7.968 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -120.334151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334151 (E_RNA) where: Base-Base interactions energy: -40.674 where: short stacking energy: -34.406 Base-Backbone interact. energy: 0.270 local terms energy: -79.930176 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -154.276593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.276593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.276593 (E_RNA) where: Base-Base interactions energy: -71.533 where: short stacking energy: -53.671 Base-Backbone interact. energy: -0.022 local terms energy: -82.721236 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -8.125 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -112.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.240575 (E_RNA) where: Base-Base interactions energy: -43.122 where: short stacking energy: -43.122 Base-Backbone interact. energy: -0.117 local terms energy: -69.001840 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -385.743170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.743170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.743170 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.256 local terms energy: -120.335168 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -384.469842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.469842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.469842 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.017 local terms energy: -115.846411 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -268.025588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.025588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.025588 (E_RNA) where: Base-Base interactions energy: -173.471 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.061 local terms energy: -94.494117 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -194.349320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.349320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.349320 (E_RNA) where: Base-Base interactions energy: -112.467 where: short stacking energy: -53.942 Base-Backbone interact. energy: 5.385 local terms energy: -87.267225 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -138.869427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.869427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.869427 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.133 local terms energy: -89.558553 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -9.271 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: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -132.287440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.287440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.287440 (E_RNA) where: Base-Base interactions energy: -56.149 where: short stacking energy: -43.461 Base-Backbone interact. energy: -0.132 local terms energy: -76.006537 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -128.930310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.930310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.930310 (E_RNA) where: Base-Base interactions energy: -54.956 where: short stacking energy: -42.762 Base-Backbone interact. energy: -0.383 local terms energy: -73.591397 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -117.267998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.267998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.267998 (E_RNA) where: Base-Base interactions energy: -37.730 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.243 local terms energy: -79.295007 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -102.742978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.742978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742978 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -33.722 Base-Backbone interact. energy: 0.989 local terms energy: -63.617901 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -3.039 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -406.818486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.818486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.818486 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -125.444 Base-Backbone interact. energy: -1.243 local terms energy: -135.162347 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -37.632 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: 13 Temperature: 0.950000 Total energy: -373.150787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.150787 (E_RNA) where: Base-Base interactions energy: -257.760 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.031 local terms energy: -115.359723 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -340.470766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.470766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.470766 (E_RNA) where: Base-Base interactions energy: -235.961 where: short stacking energy: -91.175 Base-Backbone interact. energy: -0.213 local terms energy: -104.296482 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -28.206 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -213.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.169254 (E_RNA) where: Base-Base interactions energy: -124.286 where: short stacking energy: -50.100 Base-Backbone interact. energy: -0.852 local terms energy: -88.031122 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -12.705 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -259.539925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.539925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.539925 (E_RNA) where: Base-Base interactions energy: -169.366 where: short stacking energy: -74.969 Base-Backbone interact. energy: 0.441 local terms energy: -90.614189 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -267.890874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.890874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.890874 (E_RNA) where: Base-Base interactions energy: -177.046 where: short stacking energy: -65.479 Base-Backbone interact. energy: -0.172 local terms energy: -90.671985 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -14.441 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -117.397239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.397239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.397239 (E_RNA) where: Base-Base interactions energy: -46.263 where: short stacking energy: -33.930 Base-Backbone interact. energy: -1.355 local terms energy: -69.779279 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -10.609 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -190.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.939852 (E_RNA) where: Base-Base interactions energy: -124.516 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.148 local terms energy: -66.275673 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -6.315 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: 13 Temperature: 1.300000 Total energy: -131.118517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.118517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.118517 (E_RNA) where: Base-Base interactions energy: -54.343 where: short stacking energy: -51.188 Base-Backbone interact. energy: -0.139 local terms energy: -76.636826 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -12.293 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: 13 Temperature: 1.350000 Total energy: -121.462424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.462424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.462424 (E_RNA) where: Base-Base interactions energy: -51.360 where: short stacking energy: -40.417 Base-Backbone interact. energy: 2.135 local terms energy: -72.236724 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.855 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: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -397.580382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.580382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.580382 (E_RNA) where: Base-Base interactions energy: -272.864 where: short stacking energy: -118.519 Base-Backbone interact. energy: -0.831 local terms energy: -123.885181 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -35.632 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: 14 Temperature: 0.950000 Total energy: -379.696276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696276 (E_RNA) where: Base-Base interactions energy: -259.735 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.131 local terms energy: -119.829964 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -365.050882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.050882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.050882 (E_RNA) where: Base-Base interactions energy: -245.970 where: short stacking energy: -107.860 Base-Backbone interact. energy: 0.968 local terms energy: -120.048020 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.702 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -215.365251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.365251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.365251 (E_RNA) where: Base-Base interactions energy: -116.995 where: short stacking energy: -63.192 Base-Backbone interact. energy: -1.306 local terms energy: -97.063505 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -302.988346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.988346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.988346 (E_RNA) where: Base-Base interactions energy: -207.316 where: short stacking energy: -89.119 Base-Backbone interact. energy: 0.132 local terms energy: -95.803968 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -20.223 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -230.439481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.439481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.439481 (E_RNA) where: Base-Base interactions energy: -134.557 where: short stacking energy: -77.073 Base-Backbone interact. energy: 0.441 local terms energy: -96.324259 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -218.184768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.184768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184768 (E_RNA) where: Base-Base interactions energy: -129.350 where: short stacking energy: -64.853 Base-Backbone interact. energy: -1.096 local terms energy: -87.739045 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -10.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -121.946133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.946133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.946133 (E_RNA) where: Base-Base interactions energy: -55.574 where: short stacking energy: -33.114 Base-Backbone interact. energy: 0.191 local terms energy: -66.562862 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -123.689533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.689533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.689533 (E_RNA) where: Base-Base interactions energy: -53.278 where: short stacking energy: -37.101 Base-Backbone interact. energy: 0.079 local terms energy: -70.490200 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.004 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: 14 Temperature: 1.350000 Total energy: -113.353680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.353680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.353680 (E_RNA) where: Base-Base interactions energy: -34.233 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.324 local terms energy: -78.796069 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -401.575887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.575887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.575887 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.792 local terms energy: -128.003539 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -383.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.037340 (E_RNA) where: Base-Base interactions energy: -252.805 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.004 local terms energy: -130.227590 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -347.427127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427127 (E_RNA) where: Base-Base interactions energy: -234.985 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.001 local terms energy: -112.441572 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -320.124240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.124240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.124240 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -85.645 Base-Backbone interact. energy: 0.358 local terms energy: -107.791099 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -192.760664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.760664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.760664 (E_RNA) where: Base-Base interactions energy: -113.403 where: short stacking energy: -62.186 Base-Backbone interact. energy: 0.025 local terms energy: -79.382316 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -253.368506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.368506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.368506 (E_RNA) where: Base-Base interactions energy: -150.628 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.217 local terms energy: -102.523293 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -187.494867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.494867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.494867 (E_RNA) where: Base-Base interactions energy: -98.916 where: short stacking energy: -56.945 Base-Backbone interact. energy: 0.274 local terms energy: -88.853192 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -10.835 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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -125.889549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.889549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.889549 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -38.560 Base-Backbone interact. energy: -2.700 local terms energy: -73.836664 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -127.053552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.053552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.053552 (E_RNA) where: Base-Base interactions energy: -50.282 where: short stacking energy: -30.849 Base-Backbone interact. energy: -0.348 local terms energy: -76.423917 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -100.072161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.072161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.072161 (E_RNA) where: Base-Base interactions energy: -35.181 where: short stacking energy: -28.666 Base-Backbone interact. energy: -1.217 local terms energy: -63.674233 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -393.500375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500375 (E_RNA) where: Base-Base interactions energy: -270.344 where: short stacking energy: -122.363 Base-Backbone interact. energy: -0.131 local terms energy: -123.025096 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -38.293 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -396.335361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.335361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.335361 (E_RNA) where: Base-Base interactions energy: -266.981 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.934 local terms energy: -128.419468 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -343.921966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921966 (E_RNA) where: Base-Base interactions energy: -231.118 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.174 local terms energy: -112.629870 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -349.249570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.249570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.249570 (E_RNA) where: Base-Base interactions energy: -245.919 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.130 local terms energy: -103.201039 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -294.446571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.446571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.446571 (E_RNA) where: Base-Base interactions energy: -188.344 where: short stacking energy: -86.130 Base-Backbone interact. energy: 0.161 local terms energy: -106.263024 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -179.181346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.181346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.181346 (E_RNA) where: Base-Base interactions energy: -90.510 where: short stacking energy: -57.364 Base-Backbone interact. energy: 0.221 local terms energy: -88.892525 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -141.259182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.259182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.259182 (E_RNA) where: Base-Base interactions energy: -57.560 where: short stacking energy: -38.612 Base-Backbone interact. energy: 1.239 local terms energy: -84.937798 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.999 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: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -146.344535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.344535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.344535 (E_RNA) where: Base-Base interactions energy: -87.596 where: short stacking energy: -47.367 Base-Backbone interact. energy: 1.131 local terms energy: -59.879124 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: 1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -112.725778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.725778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.725778 (E_RNA) where: Base-Base interactions energy: -42.509 where: short stacking energy: -24.762 Base-Backbone interact. energy: -0.373 local terms energy: -69.843689 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -105.388627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.388627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.388627 (E_RNA) where: Base-Base interactions energy: -36.956 where: short stacking energy: -27.850 Base-Backbone interact. energy: 3.057 local terms energy: -71.490260 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -10.965 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: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -394.397128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.397128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.397128 (E_RNA) where: Base-Base interactions energy: -271.643 where: short stacking energy: -124.249 Base-Backbone interact. energy: -0.009 local terms energy: -122.745271 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -381.289963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.289963 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.099 local terms energy: -125.794078 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -14.083 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -338.438988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.438988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.438988 (E_RNA) where: Base-Base interactions energy: -229.254 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.323 local terms energy: -108.862053 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -13.894 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: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -346.841430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.841430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.841430 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.670 local terms energy: -113.787398 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -308.163730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.163730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.163730 (E_RNA) where: Base-Base interactions energy: -195.177 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.327 local terms energy: -112.660154 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -24.905 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: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -140.416136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.416136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.416136 (E_RNA) where: Base-Base interactions energy: -58.578 where: short stacking energy: -52.320 Base-Backbone interact. energy: 0.182 local terms energy: -82.019633 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -7.200 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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -169.564559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.564559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.564559 (E_RNA) where: Base-Base interactions energy: -98.213 where: short stacking energy: -51.582 Base-Backbone interact. energy: 3.179 local terms energy: -74.530259 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -8.446 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -124.470230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.470230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.470230 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -42.577 Base-Backbone interact. energy: -0.196 local terms energy: -76.723541 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -110.371976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.371976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.371976 (E_RNA) where: Base-Base interactions energy: -29.060 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.588 local terms energy: -80.724436 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -18.015 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -115.026277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.026277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.026277 (E_RNA) where: Base-Base interactions energy: -45.230 where: short stacking energy: -32.211 Base-Backbone interact. energy: 1.193 local terms energy: -70.989360 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -393.879234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.879234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.879234 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -120.244 Base-Backbone interact. energy: -1.071 local terms energy: -129.070969 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -389.553895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.553895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.553895 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.105 local terms energy: -125.844956 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -358.087477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.087477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.087477 (E_RNA) where: Base-Base interactions energy: -253.521 where: short stacking energy: -106.408 Base-Backbone interact. energy: -0.103 local terms energy: -104.464333 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -324.989511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.989511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.989511 (E_RNA) where: Base-Base interactions energy: -215.088 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.001 local terms energy: -109.900792 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -19.484 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: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -361.450342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.450342 (E_RNA) where: Base-Base interactions energy: -245.161 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.098 local terms energy: -116.191705 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -27.506 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -142.712446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.712446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.712446 (E_RNA) where: Base-Base interactions energy: -74.804 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.294 local terms energy: -67.614659 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -181.790091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.790091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.790091 (E_RNA) where: Base-Base interactions energy: -96.275 where: short stacking energy: -57.139 Base-Backbone interact. energy: -0.312 local terms energy: -85.202706 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -121.335370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.335370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.335370 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -47.428 Base-Backbone interact. energy: 0.034 local terms energy: -72.711889 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.100 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -109.019592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.019592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.019592 (E_RNA) where: Base-Base interactions energy: -35.232 where: short stacking energy: -30.781 Base-Backbone interact. energy: -0.324 local terms energy: -73.463779 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -101.064416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.064416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.064416 (E_RNA) where: Base-Base interactions energy: -33.097 where: short stacking energy: -28.817 Base-Backbone interact. energy: 2.684 local terms energy: -70.651594 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -398.890041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.890041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.890041 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -126.607 Base-Backbone interact. energy: 0.455 local terms energy: -125.257003 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.986 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -386.965145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965145 (E_RNA) where: Base-Base interactions energy: -255.651 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.051 local terms energy: -131.262854 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -362.251532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251532 (E_RNA) where: Base-Base interactions energy: -240.718 where: short stacking energy: -93.434 Base-Backbone interact. energy: -1.088 local terms energy: -120.445252 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -372.063917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.063917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.063917 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -108.325 Base-Backbone interact. energy: -0.923 local terms energy: -107.223196 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -325.327177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.327177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.327177 (E_RNA) where: Base-Base interactions energy: -220.180 where: short stacking energy: -84.742 Base-Backbone interact. energy: -0.020 local terms energy: -105.126645 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -186.416006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.416006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.416006 (E_RNA) where: Base-Base interactions energy: -92.583 where: short stacking energy: -55.317 Base-Backbone interact. energy: -1.831 local terms energy: -92.001990 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -12.892 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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -130.806864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.806864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.806864 (E_RNA) where: Base-Base interactions energy: -47.224 where: short stacking energy: -35.245 Base-Backbone interact. energy: -0.265 local terms energy: -83.318072 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -5.385 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -123.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.356417 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -40.814 Base-Backbone interact. energy: -1.299 local terms energy: -81.024862 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -123.894386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.894386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.894386 (E_RNA) where: Base-Base interactions energy: -55.288 where: short stacking energy: -36.078 Base-Backbone interact. energy: -1.143 local terms energy: -67.463135 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -108.844139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844139 (E_RNA) where: Base-Base interactions energy: -44.653 where: short stacking energy: -45.453 Base-Backbone interact. energy: -0.442 local terms energy: -63.749775 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -396.783964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.783964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.783964 (E_RNA) where: Base-Base interactions energy: -272.003 where: short stacking energy: -126.322 Base-Backbone interact. energy: -0.030 local terms energy: -124.751355 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -38.795 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: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -389.273218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.273218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.273218 (E_RNA) where: Base-Base interactions energy: -266.781 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.651 local terms energy: -121.841001 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -399.367963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.367963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.367963 (E_RNA) where: Base-Base interactions energy: -270.851 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.000 local terms energy: -128.516742 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -352.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276728 (E_RNA) where: Base-Base interactions energy: -236.707 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.595 local terms energy: -114.974872 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -322.543295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.543295 (E_RNA) where: Base-Base interactions energy: -218.768 where: short stacking energy: -87.942 Base-Backbone interact. energy: -0.198 local terms energy: -103.577130 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -185.436736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.436736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.436736 (E_RNA) where: Base-Base interactions energy: -102.757 where: short stacking energy: -41.359 Base-Backbone interact. energy: -1.025 local terms energy: -81.654980 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -4.800 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -149.913622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.913622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.913622 (E_RNA) where: Base-Base interactions energy: -54.541 where: short stacking energy: -52.938 Base-Backbone interact. energy: -0.746 local terms energy: -94.626079 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -125.822252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.822252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.822252 (E_RNA) where: Base-Base interactions energy: -41.959 where: short stacking energy: -41.723 Base-Backbone interact. energy: 0.520 local terms energy: -84.382500 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -104.836985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.836985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.836985 (E_RNA) where: Base-Base interactions energy: -30.351 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.254 local terms energy: -74.231669 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -106.701132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.701132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.701132 (E_RNA) where: Base-Base interactions energy: -41.547 where: short stacking energy: -30.236 Base-Backbone interact. energy: -0.362 local terms energy: -64.792860 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: 0.746 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: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -396.693637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.693637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.693637 (E_RNA) where: Base-Base interactions energy: -272.824 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.575 local terms energy: -123.295273 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.274 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -383.564145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.564145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.564145 (E_RNA) where: Base-Base interactions energy: -262.479 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.095 local terms energy: -120.990275 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -371.388767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388767 (E_RNA) where: Base-Base interactions energy: -251.150 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.247 local terms energy: -119.992420 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -317.595168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.595168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.595168 (E_RNA) where: Base-Base interactions energy: -214.657 where: short stacking energy: -98.791 Base-Backbone interact. energy: -0.605 local terms energy: -102.333128 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -24.179 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: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -322.514469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.514469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.514469 (E_RNA) where: Base-Base interactions energy: -215.844 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.030 local terms energy: -106.640518 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -15.938 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -154.994168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.994168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.994168 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.287 local terms energy: -69.903162 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -3.391 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -165.718551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.718551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.718551 (E_RNA) where: Base-Base interactions energy: -93.593 where: short stacking energy: -46.465 Base-Backbone interact. energy: 0.693 local terms energy: -72.818511 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -4.151 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: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -116.278920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.278920 (E_RNA) where: Base-Base interactions energy: -39.931 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.580 local terms energy: -75.768054 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -4.828 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: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -115.742793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.742793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.742793 (E_RNA) where: Base-Base interactions energy: -44.379 where: short stacking energy: -27.864 Base-Backbone interact. energy: -0.086 local terms energy: -71.277139 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -110.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.783691 (E_RNA) where: Base-Base interactions energy: -28.852 where: short stacking energy: -23.795 Base-Backbone interact. energy: 0.072 local terms energy: -82.003321 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -6.426 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: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -395.734710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.734710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734710 (E_RNA) where: Base-Base interactions energy: -271.456 where: short stacking energy: -123.834 Base-Backbone interact. energy: -0.000 local terms energy: -124.278155 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -35.552 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: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -393.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.603042 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.007 local terms energy: -128.528734 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -370.530322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.530322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.530322 (E_RNA) where: Base-Base interactions energy: -247.870 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.008 local terms energy: -122.652637 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -312.138574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.138574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.138574 (E_RNA) where: Base-Base interactions energy: -211.824 where: short stacking energy: -92.077 Base-Backbone interact. energy: 1.363 local terms energy: -101.677985 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -321.742099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.742099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.742099 (E_RNA) where: Base-Base interactions energy: -212.919 where: short stacking energy: -93.873 Base-Backbone interact. energy: -0.220 local terms energy: -108.603390 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -143.302279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.302279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.302279 (E_RNA) where: Base-Base interactions energy: -69.632 where: short stacking energy: -39.299 Base-Backbone interact. energy: -0.331 local terms energy: -73.338935 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -2.959 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: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -137.112103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.112103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.112103 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -55.630 Base-Backbone interact. energy: -0.062 local terms energy: -75.572880 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -126.079715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.079715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.079715 (E_RNA) where: Base-Base interactions energy: -44.500 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.307 local terms energy: -81.272670 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -6.262 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: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -133.058414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.058414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.058414 (E_RNA) where: Base-Base interactions energy: -53.582 where: short stacking energy: -38.849 Base-Backbone interact. energy: -1.223 local terms energy: -78.253895 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -123.847786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.847786 (E_RNA) where: Base-Base interactions energy: -49.243 where: short stacking energy: -36.205 Base-Backbone interact. energy: -2.046 local terms energy: -72.558152 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -394.478809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.478809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.478809 (E_RNA) where: Base-Base interactions energy: -277.744 where: short stacking energy: -121.016 Base-Backbone interact. energy: 0.531 local terms energy: -117.265690 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -33.144 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -383.237439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.237439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.237439 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.564 local terms energy: -130.730489 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -383.906652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.906652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.906652 (E_RNA) where: Base-Base interactions energy: -262.269 where: short stacking energy: -110.801 Base-Backbone interact. energy: -0.001 local terms energy: -121.636172 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.184 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -332.727963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.727963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.727963 (E_RNA) where: Base-Base interactions energy: -221.450 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.055 local terms energy: -111.223369 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -22.671 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: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -332.523894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523894 (E_RNA) where: Base-Base interactions energy: -218.674 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.311 local terms energy: -113.538612 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -130.208166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.208166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.208166 (E_RNA) where: Base-Base interactions energy: -53.300 where: short stacking energy: -48.578 Base-Backbone interact. energy: -0.629 local terms energy: -76.278997 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -126.493649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.493649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.493649 (E_RNA) where: Base-Base interactions energy: -54.004 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.350 local terms energy: -72.138771 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -14.986 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -147.376499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.376499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.376499 (E_RNA) where: Base-Base interactions energy: -79.687 where: short stacking energy: -41.559 Base-Backbone interact. energy: 0.373 local terms energy: -68.063197 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -115.231491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.231491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.231491 (E_RNA) where: Base-Base interactions energy: -52.585 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.270 local terms energy: -62.376983 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -2.274 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: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -108.238238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.238238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.238238 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -35.615 Base-Backbone interact. energy: 0.156 local terms energy: -65.786794 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -388.193335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.193335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.193335 (E_RNA) where: Base-Base interactions energy: -258.900 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.834 local terms energy: -128.459005 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -394.395674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395674 (E_RNA) where: Base-Base interactions energy: -265.333 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.017 local terms energy: -129.045845 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -374.628348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.628348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628348 (E_RNA) where: Base-Base interactions energy: -247.780 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.076 local terms energy: -126.772410 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -319.537684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.537684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.537684 (E_RNA) where: Base-Base interactions energy: -211.235 where: short stacking energy: -94.553 Base-Backbone interact. energy: -0.031 local terms energy: -108.271661 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -326.507250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.507250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.507250 (E_RNA) where: Base-Base interactions energy: -212.992 where: short stacking energy: -90.090 Base-Backbone interact. energy: -0.484 local terms energy: -113.031441 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -23.672 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -151.385172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.385172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.385172 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.244 local terms energy: -83.408287 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -14.154 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: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -139.213086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.213086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.213086 (E_RNA) where: Base-Base interactions energy: -57.578 where: short stacking energy: -47.692 Base-Backbone interact. energy: -0.024 local terms energy: -81.610387 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -124.727393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727393 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.534 local terms energy: -80.886160 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -116.956785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.956785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.956785 (E_RNA) where: Base-Base interactions energy: -37.995 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.182 local terms energy: -78.780710 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -3.881 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -105.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.788022 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -23.256 Base-Backbone interact. energy: 0.300 local terms energy: -65.977767 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -9.364 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -388.058497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.058497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058497 (E_RNA) where: Base-Base interactions energy: -257.310 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.129 local terms energy: -130.619460 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -389.000345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.000345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.000345 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -119.411 Base-Backbone interact. energy: -0.089 local terms energy: -128.179891 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -368.782028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.782028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.782028 (E_RNA) where: Base-Base interactions energy: -247.270 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.315 local terms energy: -121.197197 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -334.231642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.231642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.231642 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -92.489 Base-Backbone interact. energy: 0.987 local terms energy: -102.146015 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -22.688 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: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -312.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.923363 (E_RNA) where: Base-Base interactions energy: -216.482 where: short stacking energy: -85.221 Base-Backbone interact. energy: -0.297 local terms energy: -96.144894 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -156.153149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.153149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.153149 (E_RNA) where: Base-Base interactions energy: -77.345 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.081 local terms energy: -78.727690 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -142.889543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.889543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.889543 (E_RNA) where: Base-Base interactions energy: -69.346 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.051 local terms energy: -73.492667 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -119.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.708607 (E_RNA) where: Base-Base interactions energy: -43.135 where: short stacking energy: -37.171 Base-Backbone interact. energy: -0.546 local terms energy: -76.027451 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -128.704373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.704373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.704373 (E_RNA) where: Base-Base interactions energy: -65.718 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.137 local terms energy: -62.849399 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -99.874800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.874800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.874800 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -31.801 Base-Backbone interact. energy: 0.510 local terms energy: -67.211151 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: 2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -394.812394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.812394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.812394 (E_RNA) where: Base-Base interactions energy: -266.271 where: short stacking energy: -115.059 Base-Backbone interact. energy: -1.071 local terms energy: -127.470690 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -389.723650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.723650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.723650 (E_RNA) where: Base-Base interactions energy: -274.923 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.097 local terms energy: -114.702900 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -380.755633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.755633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.755633 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.500 local terms energy: -113.955984 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -339.445049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.445049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445049 (E_RNA) where: Base-Base interactions energy: -238.270 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.757 local terms energy: -100.418310 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -25.596 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -311.214497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.214497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.214497 (E_RNA) where: Base-Base interactions energy: -218.822 where: short stacking energy: -80.154 Base-Backbone interact. energy: -0.972 local terms energy: -91.420504 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -202.831371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.831371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.831371 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.467 local terms energy: -92.162879 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -7.898 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -123.051080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.051080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.051080 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.468 local terms energy: -83.477757 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -149.324184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.324184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.324184 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -53.561 Base-Backbone interact. energy: -0.269 local terms energy: -82.761050 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -115.692676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.692676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.692676 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -38.776 Base-Backbone interact. energy: 0.709 local terms energy: -74.951917 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -101.615290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.615290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.615290 (E_RNA) where: Base-Base interactions energy: -35.485 where: short stacking energy: -33.940 Base-Backbone interact. energy: 1.392 local terms energy: -67.522147 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -11.310 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -403.049216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.049216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.049216 (E_RNA) where: Base-Base interactions energy: -272.937 where: short stacking energy: -126.781 Base-Backbone interact. energy: -0.324 local terms energy: -129.787913 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -37.922 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -392.242963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.242963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.242963 (E_RNA) where: Base-Base interactions energy: -266.422 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.620 local terms energy: -125.201096 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -15.400 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: 3, replica: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -365.007705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.007705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007705 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.020 local terms energy: -120.476184 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -334.489830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.489830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.489830 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.673 local terms energy: -112.253029 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.572 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -300.974798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.974798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.974798 (E_RNA) where: Base-Base interactions energy: -199.647 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.233 local terms energy: -101.094578 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -28.145 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: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -261.393415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.393415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.393415 (E_RNA) where: Base-Base interactions energy: -156.935 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.206 local terms energy: -104.251465 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.314 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: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -120.957940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.957940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.957940 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -34.326 Base-Backbone interact. energy: -0.618 local terms energy: -77.484484 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -13.582 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: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -142.671708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.671708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.671708 (E_RNA) where: Base-Base interactions energy: -55.409 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.049 local terms energy: -87.213786 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -130.685083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.685083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.685083 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -48.900 Base-Backbone interact. energy: -0.184 local terms energy: -79.451700 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -105.651548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.651548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.651548 (E_RNA) where: Base-Base interactions energy: -31.615 where: short stacking energy: -25.721 Base-Backbone interact. energy: -0.771 local terms energy: -73.266465 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 2.042 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: 28 Temperature: 0.900000 Total energy: -395.380825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.380825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.380825 (E_RNA) where: Base-Base interactions energy: -273.632 where: short stacking energy: -123.129 Base-Backbone interact. energy: -0.729 local terms energy: -121.019613 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -390.562183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.562183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.562183 (E_RNA) where: Base-Base interactions energy: -265.209 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.015 local terms energy: -125.338085 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -378.266143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.266143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.266143 (E_RNA) where: Base-Base interactions energy: -252.524 where: short stacking energy: -110.386 Base-Backbone interact. energy: -0.037 local terms energy: -125.705568 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -339.258326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.258326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.258326 (E_RNA) where: Base-Base interactions energy: -232.333 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.402 local terms energy: -106.523580 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.130 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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -310.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.806883 (E_RNA) where: Base-Base interactions energy: -205.830 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.511 local terms energy: -104.465737 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -23.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -270.596995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596995 (E_RNA) where: Base-Base interactions energy: -167.784 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.799 local terms energy: -102.013600 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -135.954199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.954199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.954199 (E_RNA) where: Base-Base interactions energy: -56.374 where: short stacking energy: -41.565 Base-Backbone interact. energy: -0.637 local terms energy: -78.942705 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -124.916419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.916419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.916419 (E_RNA) where: Base-Base interactions energy: -52.800 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.260 local terms energy: -71.857250 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -6.330 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: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -115.703310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.703310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.703310 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -35.244 Base-Backbone interact. energy: 0.334 local terms energy: -65.680324 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -13.456 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -106.753037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.753037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.753037 (E_RNA) where: Base-Base interactions energy: -44.677 where: short stacking energy: -27.051 Base-Backbone interact. energy: -0.218 local terms energy: -61.857828 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -390.365231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.365231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.365231 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -118.808 Base-Backbone interact. energy: -0.039 local terms energy: -127.244044 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -389.217106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217106 (E_RNA) where: Base-Base interactions energy: -262.223 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.063 local terms energy: -126.930309 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -382.138941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.138941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.138941 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.338 local terms energy: -124.605297 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -325.083989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.083989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.083989 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.091 local terms energy: -104.656143 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -28.237 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -316.810117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.810117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.810117 (E_RNA) where: Base-Base interactions energy: -216.314 where: short stacking energy: -88.752 Base-Backbone interact. energy: -1.058 local terms energy: -99.437754 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -22.818 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -273.783195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.783195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.783195 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.215 local terms energy: -100.162386 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -23.741 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -153.464811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.464811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.464811 (E_RNA) where: Base-Base interactions energy: -66.219 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.105 local terms energy: -87.140193 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -116.533245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.533245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.533245 (E_RNA) where: Base-Base interactions energy: -54.261 where: short stacking energy: -50.071 Base-Backbone interact. energy: 1.528 local terms energy: -63.799883 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -14.345 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: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -111.926286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.926286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.926286 (E_RNA) where: Base-Base interactions energy: -39.027 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.220 local terms energy: -72.678810 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -101.892672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.892672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.892672 (E_RNA) where: Base-Base interactions energy: -32.398 where: short stacking energy: -32.398 Base-Backbone interact. energy: -0.320 local terms energy: -69.174627 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -382.735531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.735531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.735531 (E_RNA) where: Base-Base interactions energy: -254.202 where: short stacking energy: -118.919 Base-Backbone interact. energy: -0.462 local terms energy: -128.070895 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -36.113 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -400.881837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.881837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.881837 (E_RNA) where: Base-Base interactions energy: -267.298 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.008 local terms energy: -133.574932 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -387.213431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.213431 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.008 local terms energy: -122.920893 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.106 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: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -338.991725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.991725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.991725 (E_RNA) where: Base-Base interactions energy: -236.337 where: short stacking energy: -93.931 Base-Backbone interact. energy: -0.155 local terms energy: -102.499722 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.105 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -308.234982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.234982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.234982 (E_RNA) where: Base-Base interactions energy: -199.670 where: short stacking energy: -89.633 Base-Backbone interact. energy: -0.169 local terms energy: -108.396010 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -25.834 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: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -270.857213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.857213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.857213 (E_RNA) where: Base-Base interactions energy: -170.517 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.978 local terms energy: -99.361978 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -132.483849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.483849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.483849 (E_RNA) where: Base-Base interactions energy: -58.821 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.846 local terms energy: -72.816204 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -121.163028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.163028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.163028 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -38.980 Base-Backbone interact. energy: -0.364 local terms energy: -72.523437 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -130.846756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.846756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.846756 (E_RNA) where: Base-Base interactions energy: -52.622 where: short stacking energy: -39.909 Base-Backbone interact. energy: -0.046 local terms energy: -78.178393 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -12.000 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -110.117881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.117881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.117881 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.835 local terms energy: -72.283087 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -390.417775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.417775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417775 (E_RNA) where: Base-Base interactions energy: -268.404 where: short stacking energy: -120.029 Base-Backbone interact. energy: -0.017 local terms energy: -121.997155 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.819 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -393.385194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.385194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.385194 (E_RNA) where: Base-Base interactions energy: -267.320 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.002 local terms energy: -126.062483 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -384.406432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406432 (E_RNA) where: Base-Base interactions energy: -269.659 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.323 local terms energy: -114.425127 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -356.704582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.704582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.704582 (E_RNA) where: Base-Base interactions energy: -243.292 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.955 local terms energy: -112.458316 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -279.653738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.653738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.653738 (E_RNA) where: Base-Base interactions energy: -179.230 where: short stacking energy: -65.829 Base-Backbone interact. energy: -1.883 local terms energy: -98.540877 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -256.931403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.931403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.931403 (E_RNA) where: Base-Base interactions energy: -146.940 where: short stacking energy: -74.076 Base-Backbone interact. energy: 0.268 local terms energy: -110.259839 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -137.536852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.536852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.536852 (E_RNA) where: Base-Base interactions energy: -60.075 where: short stacking energy: -48.997 Base-Backbone interact. energy: -0.205 local terms energy: -77.257451 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -8.595 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -129.181755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.181755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.181755 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -42.279 Base-Backbone interact. energy: 1.149 local terms energy: -74.316161 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -10.643 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: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -128.272248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.272248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272248 (E_RNA) where: Base-Base interactions energy: -51.660 where: short stacking energy: -49.378 Base-Backbone interact. energy: 0.393 local terms energy: -77.005605 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -108.542389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.542389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.542389 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -33.676 Base-Backbone interact. energy: 1.187 local terms energy: -75.038986 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -12.767 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -398.906356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.906356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906356 (E_RNA) where: Base-Base interactions energy: -270.313 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.161 local terms energy: -128.432226 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -392.738997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.738997 (E_RNA) where: Base-Base interactions energy: -264.442 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.709 local terms energy: -127.588639 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -380.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.612118 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -115.249 Base-Backbone interact. energy: -0.709 local terms energy: -123.036211 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -356.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.817496 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -108.678 Base-Backbone interact. energy: -0.692 local terms energy: -120.660517 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -249.578588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.578588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.578588 (E_RNA) where: Base-Base interactions energy: -150.608 where: short stacking energy: -83.186 Base-Backbone interact. energy: -0.165 local terms energy: -98.805079 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -287.309418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.309418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.309418 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.438 local terms energy: -97.573342 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -138.371339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.371339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.371339 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -55.305 Base-Backbone interact. energy: -0.893 local terms energy: -68.506334 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -1.437 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -130.058485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.058485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.058485 (E_RNA) where: Base-Base interactions energy: -57.334 where: short stacking energy: -46.709 Base-Backbone interact. energy: -0.464 local terms energy: -72.260679 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -9.012 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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -104.410515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.410515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.410515 (E_RNA) where: Base-Base interactions energy: -34.754 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.390 local terms energy: -69.266280 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -6.100 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: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -112.267696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.267696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.267696 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -43.346 Base-Backbone interact. energy: -1.051 local terms energy: -67.870637 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -13.766 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: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -400.143852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.143852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.143852 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -123.115 Base-Backbone interact. energy: -1.073 local terms energy: -128.970176 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -383.109123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.109123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.109123 (E_RNA) where: Base-Base interactions energy: -258.394 where: short stacking energy: -117.265 Base-Backbone interact. energy: -0.245 local terms energy: -124.470808 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -366.939870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.939870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.939870 (E_RNA) where: Base-Base interactions energy: -249.082 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.108 local terms energy: -117.750260 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -35.395 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: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -329.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.130757 (E_RNA) where: Base-Base interactions energy: -231.020 where: short stacking energy: -89.206 Base-Backbone interact. energy: -0.769 local terms energy: -97.341793 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -271.038242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.038242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.038242 (E_RNA) where: Base-Base interactions energy: -162.136 where: short stacking energy: -77.111 Base-Backbone interact. energy: -0.459 local terms energy: -108.443257 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -307.322876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.322876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.322876 (E_RNA) where: Base-Base interactions energy: -209.601 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.220 local terms energy: -97.501755 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -148.654686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.654686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.654686 (E_RNA) where: Base-Base interactions energy: -59.133 where: short stacking energy: -47.747 Base-Backbone interact. energy: 0.296 local terms energy: -89.817598 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -12.249 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -140.337321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.337321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.337321 (E_RNA) where: Base-Base interactions energy: -72.242 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.204 local terms energy: -67.891485 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -121.176629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.176629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.176629 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -34.468 Base-Backbone interact. energy: 1.325 local terms energy: -79.545063 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -123.089518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.089518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.089518 (E_RNA) where: Base-Base interactions energy: -47.031 where: short stacking energy: -40.009 Base-Backbone interact. energy: 2.349 local terms energy: -78.407563 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -388.723233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723233 (E_RNA) where: Base-Base interactions energy: -259.849 where: short stacking energy: -124.069 Base-Backbone interact. energy: -0.123 local terms energy: -128.751178 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -390.483211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.483211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.483211 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.042 local terms energy: -122.605769 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -17.493 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -368.917481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.917481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.917481 (E_RNA) where: Base-Base interactions energy: -253.341 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.029 local terms energy: -115.548147 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.474 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: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -351.185594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.185594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.185594 (E_RNA) where: Base-Base interactions energy: -237.643 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.076 local terms energy: -113.466591 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -26.743 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -264.464428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.464428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.464428 (E_RNA) where: Base-Base interactions energy: -170.901 where: short stacking energy: -67.911 Base-Backbone interact. energy: 0.534 local terms energy: -94.097556 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -10.417 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -291.286411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.286411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.286411 (E_RNA) where: Base-Base interactions energy: -183.652 where: short stacking energy: -90.304 Base-Backbone interact. energy: -0.144 local terms energy: -107.490949 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -138.494639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.494639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.494639 (E_RNA) where: Base-Base interactions energy: -78.947 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.223 local terms energy: -59.324825 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -6.145 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: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -113.288769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.288769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.288769 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.728 local terms energy: -75.465226 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: 3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -118.305132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.305132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.305132 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -39.525 Base-Backbone interact. energy: -0.408 local terms energy: -73.436560 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -104.968641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.968641 (E_RNA) where: Base-Base interactions energy: -30.414 where: short stacking energy: -29.682 Base-Backbone interact. energy: -0.440 local terms energy: -74.115039 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -4.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -391.004066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.004066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.004066 (E_RNA) where: Base-Base interactions energy: -271.832 where: short stacking energy: -119.440 Base-Backbone interact. energy: 0.150 local terms energy: -119.322272 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -395.418378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.418378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.418378 (E_RNA) where: Base-Base interactions energy: -276.230 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.003 local terms energy: -119.184804 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -371.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654718 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.271 local terms energy: -114.683907 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -342.568805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.568805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.568805 (E_RNA) where: Base-Base interactions energy: -229.631 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.545 local terms energy: -112.392646 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -280.478108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.478108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.478108 (E_RNA) where: Base-Base interactions energy: -180.103 where: short stacking energy: -76.752 Base-Backbone interact. energy: -0.221 local terms energy: -100.153936 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -24.319 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -298.907075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.907075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.907075 (E_RNA) where: Base-Base interactions energy: -190.927 where: short stacking energy: -94.349 Base-Backbone interact. energy: -1.502 local terms energy: -106.477831 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -137.133164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.133164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.133164 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.316 local terms energy: -80.715792 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -137.474910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.474910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.474910 (E_RNA) where: Base-Base interactions energy: -66.444 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.161 local terms energy: -70.869917 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -117.231647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.231647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.231647 (E_RNA) where: Base-Base interactions energy: -58.090 where: short stacking energy: -28.546 Base-Backbone interact. energy: 1.375 local terms energy: -60.516827 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 7.093 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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -121.765152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.765152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.765152 (E_RNA) where: Base-Base interactions energy: -49.123 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.756 local terms energy: -71.885918 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -388.735896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.735896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.735896 (E_RNA) where: Base-Base interactions energy: -269.258 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.007 local terms energy: -119.470253 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -31.072 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: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -375.969505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.969505 (E_RNA) where: Base-Base interactions energy: -251.276 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.486 local terms energy: -124.207467 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -370.089325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.089325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.089325 (E_RNA) where: Base-Base interactions energy: -250.344 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.050 local terms energy: -119.695743 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -338.754978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.754978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.754978 (E_RNA) where: Base-Base interactions energy: -225.414 where: short stacking energy: -95.983 Base-Backbone interact. energy: 2.972 local terms energy: -116.312839 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -26.166 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -292.318463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.318463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.318463 (E_RNA) where: Base-Base interactions energy: -190.962 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.159 local terms energy: -101.196882 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -242.803014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.803014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.803014 (E_RNA) where: Base-Base interactions energy: -150.592 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.951 local terms energy: -91.259739 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -191.834334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.834334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.834334 (E_RNA) where: Base-Base interactions energy: -111.307 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.832 local terms energy: -79.695836 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -12.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -124.675772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.675772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.675772 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -37.377 Base-Backbone interact. energy: 0.709 local terms energy: -78.935751 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -113.243250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.243250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.243250 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -31.164 Base-Backbone interact. energy: -0.380 local terms energy: -72.575819 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -106.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.384701 (E_RNA) where: Base-Base interactions energy: -46.223 where: short stacking energy: -26.679 Base-Backbone interact. energy: 0.773 local terms energy: -60.934796 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: 5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -384.369852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369852 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.326 local terms energy: -127.664214 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -389.078741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.078741 (E_RNA) where: Base-Base interactions energy: -263.932 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.011 local terms energy: -125.135304 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -384.216772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.216772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.216772 (E_RNA) where: Base-Base interactions energy: -263.023 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.111 local terms energy: -121.082092 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -331.286881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.286881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.286881 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.611 local terms energy: -108.284329 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -282.127460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.127460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.127460 (E_RNA) where: Base-Base interactions energy: -179.418 where: short stacking energy: -84.366 Base-Backbone interact. energy: -0.134 local terms energy: -102.575231 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -24.299 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -252.925102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.925102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.925102 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.521 local terms energy: -94.101745 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -14.732 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -186.319848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.319848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.319848 (E_RNA) where: Base-Base interactions energy: -111.049 where: short stacking energy: -59.466 Base-Backbone interact. energy: -1.179 local terms energy: -74.092401 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -14.169 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: 37 Temperature: 1.250000 Total energy: -123.178473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.178473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.178473 (E_RNA) where: Base-Base interactions energy: -47.684 where: short stacking energy: -40.647 Base-Backbone interact. energy: 1.107 local terms energy: -76.602276 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -110.529507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.529507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.529507 (E_RNA) where: Base-Base interactions energy: -56.268 where: short stacking energy: -42.380 Base-Backbone interact. energy: 0.439 local terms energy: -54.701346 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: 4.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -101.657368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.657368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.657368 (E_RNA) where: Base-Base interactions energy: -37.084 where: short stacking energy: -23.596 Base-Backbone interact. energy: 1.264 local terms energy: -65.837701 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: 1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.170705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.170705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.170705 (E_RNA) where: Base-Base interactions energy: -274.008 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.466 local terms energy: -118.696621 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -37.090 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: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -377.563399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.563399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.563399 (E_RNA) where: Base-Base interactions energy: -248.765 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.114 local terms energy: -128.684306 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -22.911 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -379.816293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.816293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.816293 (E_RNA) where: Base-Base interactions energy: -249.916 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.084 local terms energy: -129.815600 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.850 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -346.944119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.944119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.944119 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -101.658 Base-Backbone interact. energy: -0.018 local terms energy: -119.196423 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -275.840661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.840661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.840661 (E_RNA) where: Base-Base interactions energy: -182.457 where: short stacking energy: -80.652 Base-Backbone interact. energy: -2.224 local terms energy: -91.159607 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -221.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.463393 (E_RNA) where: Base-Base interactions energy: -134.028 where: short stacking energy: -55.827 Base-Backbone interact. energy: 1.311 local terms energy: -88.746906 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -9.286 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -174.073302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.073302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.073302 (E_RNA) where: Base-Base interactions energy: -102.138 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.971 local terms energy: -70.964341 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -157.800333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.800333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.800333 (E_RNA) where: Base-Base interactions energy: -87.783 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.787 local terms energy: -69.229767 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -7.787 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -118.498576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498576 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -44.053 Base-Backbone interact. energy: -0.906 local terms energy: -71.590783 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -3.953 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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -102.007874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.007874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.007874 (E_RNA) where: Base-Base interactions energy: -34.310 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.494 local terms energy: -67.204567 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -394.543970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.543970 (E_RNA) where: Base-Base interactions energy: -261.795 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.011 local terms energy: -132.738370 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -391.246073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246073 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -122.023 Base-Backbone interact. energy: -0.159 local terms energy: -125.142102 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -375.989838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.989838 (E_RNA) where: Base-Base interactions energy: -246.290 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.013 local terms energy: -129.687419 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -314.476251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.476251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.476251 (E_RNA) where: Base-Base interactions energy: -215.865 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.138 local terms energy: -98.473795 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -25.824 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -274.822611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.822611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.822611 (E_RNA) where: Base-Base interactions energy: -184.071 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.222 local terms energy: -90.529854 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -242.714448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.714448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.714448 (E_RNA) where: Base-Base interactions energy: -158.728 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.306 local terms energy: -83.680427 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -129.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.370080 (E_RNA) where: Base-Base interactions energy: -53.541 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.215 local terms energy: -75.613830 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -115.088095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088095 (E_RNA) where: Base-Base interactions energy: -38.247 where: short stacking energy: -29.238 Base-Backbone interact. energy: 1.788 local terms energy: -78.629459 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -117.374195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.374195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.374195 (E_RNA) where: Base-Base interactions energy: -33.899 where: short stacking energy: -32.364 Base-Backbone interact. energy: -0.035 local terms energy: -83.440497 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -16.299 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: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -112.220388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.220388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.220388 (E_RNA) where: Base-Base interactions energy: -43.739 where: short stacking energy: -37.534 Base-Backbone interact. energy: 1.306 local terms energy: -69.787542 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -15.178 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -396.832653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.832653 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -123.407 Base-Backbone interact. energy: -0.000 local terms energy: -123.489051 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -21.063 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: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -384.330908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.330908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.330908 (E_RNA) where: Base-Base interactions energy: -258.508 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.014 local terms energy: -125.809834 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -379.580477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.580477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.580477 (E_RNA) where: Base-Base interactions energy: -251.964 where: short stacking energy: -114.970 Base-Backbone interact. energy: -2.926 local terms energy: -124.690425 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -331.753319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.753319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.753319 (E_RNA) where: Base-Base interactions energy: -230.233 where: short stacking energy: -90.204 Base-Backbone interact. energy: -0.631 local terms energy: -100.889243 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -278.238883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.238883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.238883 (E_RNA) where: Base-Base interactions energy: -176.388 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.132 local terms energy: -101.718966 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -20.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -252.051303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.051303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.051303 (E_RNA) where: Base-Base interactions energy: -164.441 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.470 local terms energy: -87.140226 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -133.997739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.997739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.997739 (E_RNA) where: Base-Base interactions energy: -54.878 where: short stacking energy: -45.580 Base-Backbone interact. energy: -0.331 local terms energy: -78.788922 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -6.703 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: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -125.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.900423 (E_RNA) where: Base-Base interactions energy: -54.551 where: short stacking energy: -40.953 Base-Backbone interact. energy: -0.363 local terms energy: -70.986168 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.777 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: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -103.517514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.517514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.517514 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -30.351 Base-Backbone interact. energy: -1.448 local terms energy: -63.135883 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: 1.297 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -104.118581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.118581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.118581 (E_RNA) where: Base-Base interactions energy: -43.063 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.178 local terms energy: -60.877727 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: 0.188 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: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -396.904378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.904378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.904378 (E_RNA) where: Base-Base interactions energy: -265.200 where: short stacking energy: -120.235 Base-Backbone interact. energy: -2.670 local terms energy: -129.034392 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -392.153673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.153673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.153673 (E_RNA) where: Base-Base interactions energy: -268.489 where: short stacking energy: -122.512 Base-Backbone interact. energy: -1.085 local terms energy: -122.579219 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.819 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -389.442596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.442596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442596 (E_RNA) where: Base-Base interactions energy: -260.358 where: short stacking energy: -118.936 Base-Backbone interact. energy: 0.252 local terms energy: -129.337005 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -37.363 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -333.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.564451 (E_RNA) where: Base-Base interactions energy: -223.808 where: short stacking energy: -94.348 Base-Backbone interact. energy: -0.230 local terms energy: -109.525857 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -284.550546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.550546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.550546 (E_RNA) where: Base-Base interactions energy: -186.164 where: short stacking energy: -75.355 Base-Backbone interact. energy: -0.179 local terms energy: -98.207117 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -229.573406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.573406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.573406 (E_RNA) where: Base-Base interactions energy: -142.434 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.934 local terms energy: -86.205334 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -137.440742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.440742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.440742 (E_RNA) where: Base-Base interactions energy: -54.778 where: short stacking energy: -52.337 Base-Backbone interact. energy: -0.155 local terms energy: -82.507139 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -141.991385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.991385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.991385 (E_RNA) where: Base-Base interactions energy: -64.822 where: short stacking energy: -48.233 Base-Backbone interact. energy: -0.296 local terms energy: -76.872871 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -109.776958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.776958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.776958 (E_RNA) where: Base-Base interactions energy: -34.242 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.274 local terms energy: -75.261037 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: 1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -102.142099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.142099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.142099 (E_RNA) where: Base-Base interactions energy: -30.333 where: short stacking energy: -26.163 Base-Backbone interact. energy: -0.709 local terms energy: -71.099687 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -406.518463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.518463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.518463 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -126.525 Base-Backbone interact. energy: -1.832 local terms energy: -134.751894 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -382.820514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.820514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.820514 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.006 local terms energy: -121.401505 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -373.015099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.015099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.015099 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -106.402 Base-Backbone interact. energy: -0.054 local terms energy: -118.880021 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -336.386143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.386143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.386143 (E_RNA) where: Base-Base interactions energy: -230.657 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.226 local terms energy: -105.503869 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -265.098913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.098913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.098913 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -77.912 Base-Backbone interact. energy: -0.128 local terms energy: -97.278753 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -237.259301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.259301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.259301 (E_RNA) where: Base-Base interactions energy: -146.875 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.620 local terms energy: -89.764120 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -125.453517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.453517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.453517 (E_RNA) where: Base-Base interactions energy: -40.751 where: short stacking energy: -30.726 Base-Backbone interact. energy: -0.598 local terms energy: -84.103777 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -2.489 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: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -121.545558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.545558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.545558 (E_RNA) where: Base-Base interactions energy: -56.677 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.357 local terms energy: -64.511264 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -117.413402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.413402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.413402 (E_RNA) where: Base-Base interactions energy: -43.417 where: short stacking energy: -35.794 Base-Backbone interact. energy: -0.250 local terms energy: -73.746244 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -3.819 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: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -93.995167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.995167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.995167 (E_RNA) where: Base-Base interactions energy: -24.877 where: short stacking energy: -22.806 Base-Backbone interact. energy: -1.033 local terms energy: -68.084559 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -10.021 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -405.226645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.226645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.226645 (E_RNA) where: Base-Base interactions energy: -275.481 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.011 local terms energy: -129.735163 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -383.489675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489675 (E_RNA) where: Base-Base interactions energy: -255.180 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.670 local terms energy: -127.639737 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -365.860839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.860839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.860839 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.012 local terms energy: -114.957753 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.211 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -346.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.744333 (E_RNA) where: Base-Base interactions energy: -239.480 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.042 local terms energy: -107.222392 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -247.240809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.240809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.240809 (E_RNA) where: Base-Base interactions energy: -162.420 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.235 local terms energy: -84.585777 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -227.228832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.228832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.228832 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.486 local terms energy: -74.267853 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -126.528153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.528153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.528153 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.364 local terms energy: -60.707601 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: 1.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -121.387829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.387829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.387829 (E_RNA) where: Base-Base interactions energy: -52.730 where: short stacking energy: -36.478 Base-Backbone interact. energy: -0.149 local terms energy: -68.509016 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -112.444513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.444513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.444513 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -41.913 Base-Backbone interact. energy: -2.065 local terms energy: -67.374133 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -3.624 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: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -112.764224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.764224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.764224 (E_RNA) where: Base-Base interactions energy: -46.332 where: short stacking energy: -46.295 Base-Backbone interact. energy: -0.608 local terms energy: -65.825044 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -403.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.738838 (E_RNA) where: Base-Base interactions energy: -276.239 where: short stacking energy: -126.593 Base-Backbone interact. energy: -0.531 local terms energy: -126.969106 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -390.571561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.571561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.571561 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.600 local terms energy: -120.030283 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.094 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: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -375.997675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.997675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.997675 (E_RNA) where: Base-Base interactions energy: -254.724 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.013 local terms energy: -121.260695 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -14.779 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -339.743970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.743970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.743970 (E_RNA) where: Base-Base interactions energy: -232.700 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.053 local terms energy: -106.991317 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -27.719 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -250.902521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902521 (E_RNA) where: Base-Base interactions energy: -159.643 where: short stacking energy: -77.051 Base-Backbone interact. energy: -0.489 local terms energy: -90.770259 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -16.120 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -255.383490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.383490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.383490 (E_RNA) where: Base-Base interactions energy: -166.336 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.075 local terms energy: -88.972421 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -173.946242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.946242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.946242 (E_RNA) where: Base-Base interactions energy: -100.650 where: short stacking energy: -49.567 Base-Backbone interact. energy: 0.672 local terms energy: -73.967806 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -111.851404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851404 (E_RNA) where: Base-Base interactions energy: -44.616 where: short stacking energy: -38.375 Base-Backbone interact. energy: -1.608 local terms energy: -65.628063 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -2.018 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -105.225448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.225448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.225448 (E_RNA) where: Base-Base interactions energy: -39.976 where: short stacking energy: -35.119 Base-Backbone interact. energy: 0.926 local terms energy: -66.175467 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.895 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: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -115.309025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.309025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.309025 (E_RNA) where: Base-Base interactions energy: -38.761 where: short stacking energy: -35.564 Base-Backbone interact. energy: -0.085 local terms energy: -76.462775 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -396.488785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.488785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.488785 (E_RNA) where: Base-Base interactions energy: -270.116 where: short stacking energy: -123.066 Base-Backbone interact. energy: -0.776 local terms energy: -125.596921 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -381.319308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.319308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319308 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -117.261 Base-Backbone interact. energy: -0.187 local terms energy: -118.667558 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -34.960 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -371.881450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.881450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.881450 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.649 local terms energy: -116.176699 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -31.280 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -341.236158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.236158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.236158 (E_RNA) where: Base-Base interactions energy: -229.805 where: short stacking energy: -101.775 Base-Backbone interact. energy: -0.009 local terms energy: -111.421759 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -263.277906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.277906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.277906 (E_RNA) where: Base-Base interactions energy: -170.052 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.368 local terms energy: -92.857941 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -274.009063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.009063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.009063 (E_RNA) where: Base-Base interactions energy: -183.535 where: short stacking energy: -80.404 Base-Backbone interact. energy: -0.359 local terms energy: -90.115241 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -226.391942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.391942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.391942 (E_RNA) where: Base-Base interactions energy: -138.802 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.145 local terms energy: -87.445025 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -14.715 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -112.380535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380535 (E_RNA) where: Base-Base interactions energy: -38.653 where: short stacking energy: -36.136 Base-Backbone interact. energy: -0.409 local terms energy: -73.319378 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -111.949205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.949205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.949205 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.013 local terms energy: -66.192723 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -12.063 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -100.207570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.207570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.207570 (E_RNA) where: Base-Base interactions energy: -26.737 where: short stacking energy: -25.738 Base-Backbone interact. energy: 2.734 local terms energy: -76.204862 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: 5.696 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -403.727455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.727455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.727455 (E_RNA) where: Base-Base interactions energy: -263.744 where: short stacking energy: -119.190 Base-Backbone interact. energy: -1.969 local terms energy: -138.015398 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -395.216309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.216309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.216309 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.295 local terms energy: -127.379013 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -36.200 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -368.702445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702445 (E_RNA) where: Base-Base interactions energy: -252.989 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.124 local terms energy: -115.589947 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -345.195549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.195549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.195549 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.211 local terms energy: -105.016817 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -291.512810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.512810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.512810 (E_RNA) where: Base-Base interactions energy: -186.150 where: short stacking energy: -93.804 Base-Backbone interact. energy: -0.410 local terms energy: -104.953112 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -23.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -253.015891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.015891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.015891 (E_RNA) where: Base-Base interactions energy: -160.138 where: short stacking energy: -76.538 Base-Backbone interact. energy: -1.007 local terms energy: -91.871281 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -22.360 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: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -245.956259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.956259 (E_RNA) where: Base-Base interactions energy: -151.848 where: short stacking energy: -66.871 Base-Backbone interact. energy: 0.053 local terms energy: -94.160764 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -125.412144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.412144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.412144 (E_RNA) where: Base-Base interactions energy: -39.408 where: short stacking energy: -39.908 Base-Backbone interact. energy: -2.898 local terms energy: -83.106589 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -126.402919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.402919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.402919 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -37.085 Base-Backbone interact. energy: -0.130 local terms energy: -79.767321 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -105.762718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.762718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762718 (E_RNA) where: Base-Base interactions energy: -34.243 where: short stacking energy: -31.098 Base-Backbone interact. energy: -0.815 local terms energy: -70.705123 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -393.235580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.235580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235580 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.036 local terms energy: -127.196411 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -388.872340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.872340 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -124.570 Base-Backbone interact. energy: -0.335 local terms energy: -125.457753 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -379.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.665576 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.003 local terms energy: -127.362070 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -36.812 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -318.876007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.876007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.876007 (E_RNA) where: Base-Base interactions energy: -219.926 where: short stacking energy: -91.244 Base-Backbone interact. energy: -0.330 local terms energy: -98.620080 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -303.455254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.455254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455254 (E_RNA) where: Base-Base interactions energy: -202.058 where: short stacking energy: -92.279 Base-Backbone interact. energy: -0.157 local terms energy: -101.239879 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -246.126067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.126067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.126067 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.299 local terms energy: -92.080707 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -235.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.404619 (E_RNA) where: Base-Base interactions energy: -145.421 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.722 local terms energy: -89.261337 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -20.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -123.278624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.278624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.278624 (E_RNA) where: Base-Base interactions energy: -32.267 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.116 local terms energy: -90.895343 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -2.912 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -114.764974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.764974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.764974 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.356 local terms energy: -73.095003 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -104.279593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.279593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.279593 (E_RNA) where: Base-Base interactions energy: -33.951 where: short stacking energy: -33.951 Base-Backbone interact. energy: 1.124 local terms energy: -71.452372 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -385.445571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445571 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.004 local terms energy: -124.463593 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.115 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -382.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.772389 (E_RNA) where: Base-Base interactions energy: -261.156 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.166 local terms energy: -121.450034 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -380.100499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.100499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.100499 (E_RNA) where: Base-Base interactions energy: -263.635 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.053 local terms energy: -116.412902 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.601 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -322.988702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.988702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.988702 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.706 local terms energy: -108.674312 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -29.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -299.403356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.403356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.403356 (E_RNA) where: Base-Base interactions energy: -199.007 where: short stacking energy: -89.027 Base-Backbone interact. energy: -0.762 local terms energy: -99.633655 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -15.451 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: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -275.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.778073 (E_RNA) where: Base-Base interactions energy: -179.844 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.406 local terms energy: -95.527398 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.211 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -216.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.520881 (E_RNA) where: Base-Base interactions energy: -136.124 where: short stacking energy: -77.894 Base-Backbone interact. energy: -0.118 local terms energy: -80.278782 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -121.505470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.505470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.505470 (E_RNA) where: Base-Base interactions energy: -49.986 where: short stacking energy: -49.675 Base-Backbone interact. energy: -0.477 local terms energy: -71.042558 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -12.161 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -130.877133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.877133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.877133 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.522 local terms energy: -61.601430 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: 1.346 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: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -107.864343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864343 (E_RNA) where: Base-Base interactions energy: -39.506 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.291 local terms energy: -68.067106 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -386.589216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.589216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589216 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -113.706 Base-Backbone interact. energy: -0.002 local terms energy: -134.049701 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -382.450695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.450695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.450695 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -114.589 Base-Backbone interact. energy: -1.314 local terms energy: -122.381870 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -368.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.297618 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -109.719 Base-Backbone interact. energy: -0.930 local terms energy: -115.995481 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -30.403 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -286.757769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.757769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.757769 (E_RNA) where: Base-Base interactions energy: -183.405 where: short stacking energy: -96.831 Base-Backbone interact. energy: -1.573 local terms energy: -101.779428 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -324.877496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.877496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.877496 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -91.501 Base-Backbone interact. energy: 0.080 local terms energy: -100.585854 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -30.397 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -274.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.969666 (E_RNA) where: Base-Base interactions energy: -173.311 where: short stacking energy: -71.457 Base-Backbone interact. energy: -0.006 local terms energy: -101.653168 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -196.453515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.453515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.453515 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.750 local terms energy: -73.052775 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -129.740081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.740081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.740081 (E_RNA) where: Base-Base interactions energy: -51.746 where: short stacking energy: -48.639 Base-Backbone interact. energy: 0.037 local terms energy: -78.030657 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -6.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -117.674552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.674552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.674552 (E_RNA) where: Base-Base interactions energy: -45.359 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.629 local terms energy: -71.686497 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -8.452 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -112.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.588405 (E_RNA) where: Base-Base interactions energy: -53.303 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.498 local terms energy: -58.788171 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -385.659046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.659046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.659046 (E_RNA) where: Base-Base interactions energy: -261.875 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.080 local terms energy: -123.704626 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -17.586 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: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -381.925128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.925128 (E_RNA) where: Base-Base interactions energy: -259.967 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.005 local terms energy: -121.952461 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.558 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: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -373.285368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.285368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.285368 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.049 local terms energy: -118.224009 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.084 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: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -300.654887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.654887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.654887 (E_RNA) where: Base-Base interactions energy: -201.182 where: short stacking energy: -87.272 Base-Backbone interact. energy: -0.304 local terms energy: -99.168367 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -309.900127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.900127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.900127 (E_RNA) where: Base-Base interactions energy: -211.428 where: short stacking energy: -90.587 Base-Backbone interact. energy: 0.044 local terms energy: -98.516569 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -249.001921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.001921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.001921 (E_RNA) where: Base-Base interactions energy: -158.144 where: short stacking energy: -70.232 Base-Backbone interact. energy: 0.329 local terms energy: -91.187322 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -15.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -208.412850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.412850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.412850 (E_RNA) where: Base-Base interactions energy: -120.059 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.013 local terms energy: -88.340831 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -123.235073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.235073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.235073 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -39.839 Base-Backbone interact. energy: 1.174 local terms energy: -82.475091 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -114.477367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.477367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.477367 (E_RNA) where: Base-Base interactions energy: -44.781 where: short stacking energy: -24.150 Base-Backbone interact. energy: -1.134 local terms energy: -68.562542 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -119.865180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.865180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.865180 (E_RNA) where: Base-Base interactions energy: -59.259 where: short stacking energy: -44.947 Base-Backbone interact. energy: 0.775 local terms energy: -61.381325 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -1.426 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -387.252761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252761 (E_RNA) where: Base-Base interactions energy: -264.472 where: short stacking energy: -120.410 Base-Backbone interact. energy: -0.074 local terms energy: -122.707441 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -21.814 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: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -380.242308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.242308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.242308 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.391 local terms energy: -129.970737 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -34.919 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: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -368.624533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.624533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.624533 (E_RNA) where: Base-Base interactions energy: -248.652 where: short stacking energy: -112.317 Base-Backbone interact. energy: 0.496 local terms energy: -120.468581 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -318.313412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.313412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.313412 (E_RNA) where: Base-Base interactions energy: -213.293 where: short stacking energy: -88.132 Base-Backbone interact. energy: -0.268 local terms energy: -104.752670 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -20.092 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -291.183268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.183268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183268 (E_RNA) where: Base-Base interactions energy: -183.144 where: short stacking energy: -77.903 Base-Backbone interact. energy: -1.404 local terms energy: -106.635998 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -14.151 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -289.443079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.443079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.443079 (E_RNA) where: Base-Base interactions energy: -188.723 where: short stacking energy: -76.578 Base-Backbone interact. energy: -0.417 local terms energy: -100.303456 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -204.284142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.284142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.284142 (E_RNA) where: Base-Base interactions energy: -117.695 where: short stacking energy: -69.198 Base-Backbone interact. energy: 2.330 local terms energy: -88.919666 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -16.345 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -117.102711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.102711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.102711 (E_RNA) where: Base-Base interactions energy: -41.983 where: short stacking energy: -30.304 Base-Backbone interact. energy: -0.396 local terms energy: -74.723582 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -110.850855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.850855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.850855 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -22.350 Base-Backbone interact. energy: -0.419 local terms energy: -61.531046 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: 6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -131.746894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.746894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.746894 (E_RNA) where: Base-Base interactions energy: -55.535 where: short stacking energy: -50.899 Base-Backbone interact. energy: -0.034 local terms energy: -76.177985 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -10.122 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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -384.072852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.072852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.072852 (E_RNA) where: Base-Base interactions energy: -256.048 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.787 local terms energy: -127.237838 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -379.803863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.803863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.803863 (E_RNA) where: Base-Base interactions energy: -256.549 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.006 local terms energy: -123.249214 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -378.977817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977817 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -119.285 Base-Backbone interact. energy: -0.047 local terms energy: -116.880791 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -314.348334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.348334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.348334 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -98.298 Base-Backbone interact. energy: -0.407 local terms energy: -104.977689 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -280.594519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.594519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.594519 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -71.454 Base-Backbone interact. energy: -0.792 local terms energy: -100.586809 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -283.584717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.584717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.584717 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -83.329 Base-Backbone interact. energy: 0.386 local terms energy: -102.379276 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -206.956439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.956439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.956439 (E_RNA) where: Base-Base interactions energy: -118.060 where: short stacking energy: -55.359 Base-Backbone interact. energy: -0.165 local terms energy: -88.731370 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -138.503367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.503367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503367 (E_RNA) where: Base-Base interactions energy: -61.609 where: short stacking energy: -41.118 Base-Backbone interact. energy: -0.570 local terms energy: -76.324369 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -125.569017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.569017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.569017 (E_RNA) where: Base-Base interactions energy: -52.988 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.116 local terms energy: -72.464256 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -120.340831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.340831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.340831 (E_RNA) where: Base-Base interactions energy: -45.340 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.382 local terms energy: -74.619119 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: 3.232 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: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -392.950851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.950851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.950851 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -125.634 Base-Backbone interact. energy: -2.159 local terms energy: -120.147935 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -389.905742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.905742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.905742 (E_RNA) where: Base-Base interactions energy: -261.272 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.006 local terms energy: -128.627722 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -385.910759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.910759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.910759 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.483 local terms energy: -118.017506 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -293.366752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.366752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.366752 (E_RNA) where: Base-Base interactions energy: -193.815 where: short stacking energy: -73.565 Base-Backbone interact. energy: -0.045 local terms energy: -99.506647 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -336.366421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.366421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.366421 (E_RNA) where: Base-Base interactions energy: -232.850 where: short stacking energy: -92.310 Base-Backbone interact. energy: -1.786 local terms energy: -101.730388 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -29.551 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: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -273.092414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.092414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.092414 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -75.877 Base-Backbone interact. energy: -0.185 local terms energy: -96.523347 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -15.050 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -248.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.534999 (E_RNA) where: Base-Base interactions energy: -152.194 where: short stacking energy: -74.702 Base-Backbone interact. energy: 0.097 local terms energy: -96.438127 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -119.548369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.548369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.548369 (E_RNA) where: Base-Base interactions energy: -43.684 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.378 local terms energy: -75.486015 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -0.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -118.629185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.629185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.629185 (E_RNA) where: Base-Base interactions energy: -46.881 where: short stacking energy: -43.807 Base-Backbone interact. energy: -0.537 local terms energy: -71.211616 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -6.816 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: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -114.063670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.063670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.063670 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -35.491 Base-Backbone interact. energy: -0.399 local terms energy: -72.488878 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -2.165 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -391.999179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.999179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.999179 (E_RNA) where: Base-Base interactions energy: -269.388 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.609 local terms energy: -122.002819 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -394.154444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.154444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.154444 (E_RNA) where: Base-Base interactions energy: -270.603 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.000 local terms energy: -123.551069 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -379.800455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800455 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -119.109 Base-Backbone interact. energy: -1.044 local terms energy: -115.525212 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -15.740 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -295.077855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.077855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.077855 (E_RNA) where: Base-Base interactions energy: -185.741 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.336 local terms energy: -109.000781 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -337.763430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763430 (E_RNA) where: Base-Base interactions energy: -235.798 where: short stacking energy: -93.929 Base-Backbone interact. energy: 0.369 local terms energy: -102.334410 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.052 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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -278.893970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.893970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.893970 (E_RNA) where: Base-Base interactions energy: -170.771 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.054 local terms energy: -108.068857 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -26.095 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -254.957756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.957756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.957756 (E_RNA) where: Base-Base interactions energy: -163.608 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.147 local terms energy: -91.202495 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -17.755 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -123.987220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.987220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.987220 (E_RNA) where: Base-Base interactions energy: -44.976 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.194 local terms energy: -78.816700 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -118.803793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.803793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.803793 (E_RNA) where: Base-Base interactions energy: -47.823 where: short stacking energy: -36.083 Base-Backbone interact. energy: -0.003 local terms energy: -70.977365 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 4.633 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -114.389364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.389364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.389364 (E_RNA) where: Base-Base interactions energy: -49.077 where: short stacking energy: -23.062 Base-Backbone interact. energy: -1.393 local terms energy: -63.919403 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -12.275 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -393.712444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.712444 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.168 local terms energy: -124.607893 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -394.720514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.720514 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.310 local terms energy: -130.653745 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -371.164707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.164707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.164707 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.103 local terms energy: -117.192970 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -30.925 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: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -344.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.364402 (E_RNA) where: Base-Base interactions energy: -223.827 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.768 local terms energy: -119.768643 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -29.702 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: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -262.443682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.443682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.443682 (E_RNA) where: Base-Base interactions energy: -166.036 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.582 local terms energy: -95.826103 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -14.609 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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -271.874065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.874065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.874065 (E_RNA) where: Base-Base interactions energy: -181.816 where: short stacking energy: -79.137 Base-Backbone interact. energy: 1.124 local terms energy: -91.181357 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -266.890222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.890222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.890222 (E_RNA) where: Base-Base interactions energy: -175.557 where: short stacking energy: -77.217 Base-Backbone interact. energy: -1.257 local terms energy: -90.076012 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -20.563 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -119.030683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.030683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.030683 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -43.022 Base-Backbone interact. energy: -0.201 local terms energy: -73.318170 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -120.934860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.934860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.934860 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -29.194 Base-Backbone interact. energy: 0.476 local terms energy: -71.290329 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -101.915162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.915162 (E_RNA) where: Base-Base interactions energy: -45.419 where: short stacking energy: -27.849 Base-Backbone interact. energy: -0.094 local terms energy: -56.402480 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -391.403916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.403916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403916 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -119.695 Base-Backbone interact. energy: -2.421 local terms energy: -123.536181 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -385.760420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.760420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.760420 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -110.583 Base-Backbone interact. energy: -0.014 local terms energy: -126.674993 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -389.932594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932594 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -120.681 Base-Backbone interact. energy: -0.604 local terms energy: -128.190479 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -344.204807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.204807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.204807 (E_RNA) where: Base-Base interactions energy: -233.780 where: short stacking energy: -92.825 Base-Backbone interact. energy: -0.028 local terms energy: -110.396611 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -274.740319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.740319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.740319 (E_RNA) where: Base-Base interactions energy: -174.767 where: short stacking energy: -82.049 Base-Backbone interact. energy: -0.348 local terms energy: -99.626010 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -22.939 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: 56 Temperature: 1.150000 Total energy: -231.079806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.079806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.079806 (E_RNA) where: Base-Base interactions energy: -155.663 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.161 local terms energy: -75.255912 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -254.970715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.970715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.970715 (E_RNA) where: Base-Base interactions energy: -167.806 where: short stacking energy: -79.164 Base-Backbone interact. energy: -0.604 local terms energy: -86.560225 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -131.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.634612 (E_RNA) where: Base-Base interactions energy: -53.436 where: short stacking energy: -45.018 Base-Backbone interact. energy: 0.748 local terms energy: -78.946885 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -113.937834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.937834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.937834 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -30.252 Base-Backbone interact. energy: -1.577 local terms energy: -70.866859 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -114.253452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.253452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.253452 (E_RNA) where: Base-Base interactions energy: -45.159 where: short stacking energy: -31.715 Base-Backbone interact. energy: -2.185 local terms energy: -66.909205 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: 1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -384.943382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.943382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.943382 (E_RNA) where: Base-Base interactions energy: -262.495 where: short stacking energy: -121.969 Base-Backbone interact. energy: -0.001 local terms energy: -122.447253 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -392.919140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.919140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.919140 (E_RNA) where: Base-Base interactions energy: -268.978 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.006 local terms energy: -123.934657 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -36.954 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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -369.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020717 (E_RNA) where: Base-Base interactions energy: -257.465 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.219 local terms energy: -111.336053 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -357.183563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183563 (E_RNA) where: Base-Base interactions energy: -243.131 where: short stacking energy: -100.137 Base-Backbone interact. energy: -0.578 local terms energy: -113.474731 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -265.961167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.961167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.961167 (E_RNA) where: Base-Base interactions energy: -172.098 where: short stacking energy: -81.894 Base-Backbone interact. energy: -1.104 local terms energy: -92.759556 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -276.723333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.723333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.723333 (E_RNA) where: Base-Base interactions energy: -177.623 where: short stacking energy: -82.009 Base-Backbone interact. energy: -0.198 local terms energy: -98.902141 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -20.786 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: 57 Temperature: 1.200000 Total energy: -232.398967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.398967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.398967 (E_RNA) where: Base-Base interactions energy: -129.079 where: short stacking energy: -69.359 Base-Backbone interact. energy: -0.072 local terms energy: -103.248279 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -129.942425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.942425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.942425 (E_RNA) where: Base-Base interactions energy: -63.793 where: short stacking energy: -44.489 Base-Backbone interact. energy: 0.696 local terms energy: -66.844925 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -14.109 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -115.347886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.347886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.347886 (E_RNA) where: Base-Base interactions energy: -43.702 where: short stacking energy: -41.743 Base-Backbone interact. energy: -0.047 local terms energy: -71.599051 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -115.457508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.457508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.457508 (E_RNA) where: Base-Base interactions energy: -48.833 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.515 local terms energy: -66.109213 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -395.772768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.772768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.772768 (E_RNA) where: Base-Base interactions energy: -273.859 where: short stacking energy: -123.643 Base-Backbone interact. energy: -0.380 local terms energy: -121.533256 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -381.120728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.120728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.120728 (E_RNA) where: Base-Base interactions energy: -259.403 where: short stacking energy: -116.994 Base-Backbone interact. energy: -0.210 local terms energy: -121.508036 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -17.296 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -384.862068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.862068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862068 (E_RNA) where: Base-Base interactions energy: -270.081 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.487 local terms energy: -114.294226 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -347.537211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.537211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537211 (E_RNA) where: Base-Base interactions energy: -233.850 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.395 local terms energy: -113.292969 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -287.260389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.260389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.260389 (E_RNA) where: Base-Base interactions energy: -189.816 where: short stacking energy: -85.937 Base-Backbone interact. energy: -0.093 local terms energy: -97.351751 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -23.414 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: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -276.175015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.175015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.175015 (E_RNA) where: Base-Base interactions energy: -177.015 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.124 local terms energy: -99.036079 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -27.467 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: 58 Temperature: 1.200000 Total energy: -225.666852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.666852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.666852 (E_RNA) where: Base-Base interactions energy: -142.416 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.959 local terms energy: -82.291797 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -12.505 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: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -133.748454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.748454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.748454 (E_RNA) where: Base-Base interactions energy: -55.224 where: short stacking energy: -54.300 Base-Backbone interact. energy: -0.178 local terms energy: -78.345865 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -189.302177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.302177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.302177 (E_RNA) where: Base-Base interactions energy: -112.345 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.332 local terms energy: -76.624902 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -10.529 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: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -100.528355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.528355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.528355 (E_RNA) where: Base-Base interactions energy: -32.977 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.092 local terms energy: -67.458685 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -393.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.923363 (E_RNA) where: Base-Base interactions energy: -273.836 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.016 local terms energy: -120.071359 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -37.278 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: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -392.998948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998948 (E_RNA) where: Base-Base interactions energy: -272.639 where: short stacking energy: -115.628 Base-Backbone interact. energy: -2.146 local terms energy: -118.213838 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -366.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.953304 (E_RNA) where: Base-Base interactions energy: -248.633 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.347 local terms energy: -117.973486 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -289.128526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.128526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.128526 (E_RNA) where: Base-Base interactions energy: -191.119 where: short stacking energy: -79.220 Base-Backbone interact. energy: 0.422 local terms energy: -98.431615 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -331.560836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.560836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.560836 (E_RNA) where: Base-Base interactions energy: -225.172 where: short stacking energy: -96.107 Base-Backbone interact. energy: -1.121 local terms energy: -105.268357 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -282.490423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.490423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.490423 (E_RNA) where: Base-Base interactions energy: -179.054 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.105 local terms energy: -103.331465 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -258.499036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.499036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.499036 (E_RNA) where: Base-Base interactions energy: -171.420 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.160 local terms energy: -86.918781 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -214.170926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.170926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.170926 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.407 local terms energy: -80.041537 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -128.845581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.845581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.845581 (E_RNA) where: Base-Base interactions energy: -50.934 where: short stacking energy: -37.616 Base-Backbone interact. energy: 1.242 local terms energy: -79.153076 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -7.107 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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -142.276832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.276832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.276832 (E_RNA) where: Base-Base interactions energy: -60.665 where: short stacking energy: -47.655 Base-Backbone interact. energy: 0.166 local terms energy: -81.777705 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -384.085054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.085054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.085054 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.002 local terms energy: -124.533091 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -394.261005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.261005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.261005 (E_RNA) where: Base-Base interactions energy: -265.887 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.007 local terms energy: -128.367954 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -382.029600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.029600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.029600 (E_RNA) where: Base-Base interactions energy: -263.489 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.017 local terms energy: -118.523312 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -19.732 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: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -313.888846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.888846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.888846 (E_RNA) where: Base-Base interactions energy: -197.108 where: short stacking energy: -107.417 Base-Backbone interact. energy: -1.184 local terms energy: -115.597321 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -13.087 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -351.367478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.367478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.367478 (E_RNA) where: Base-Base interactions energy: -226.336 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.138 local terms energy: -124.893384 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.800 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: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -274.345508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.345508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.345508 (E_RNA) where: Base-Base interactions energy: -173.689 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.184 local terms energy: -100.472139 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -314.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603941 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -76.766 Base-Backbone interact. energy: -0.243 local terms energy: -100.862564 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -219.836072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.836072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836072 (E_RNA) where: Base-Base interactions energy: -142.748 where: short stacking energy: -50.688 Base-Backbone interact. energy: -0.344 local terms energy: -76.743880 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -115.500467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.500467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.500467 (E_RNA) where: Base-Base interactions energy: -43.210 where: short stacking energy: -39.496 Base-Backbone interact. energy: -0.079 local terms energy: -72.211833 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -100.588246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.588246 (E_RNA) where: Base-Base interactions energy: -31.040 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.147 local terms energy: -69.400974 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -385.864705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.864705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.864705 (E_RNA) where: Base-Base interactions energy: -262.211 where: short stacking energy: -124.125 Base-Backbone interact. energy: -1.553 local terms energy: -122.100129 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -394.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.656860 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.005 local terms energy: -127.497919 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -390.149254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149254 (E_RNA) where: Base-Base interactions energy: -269.105 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.280 local terms energy: -120.764622 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -36.381 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -345.211747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.211747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.211747 (E_RNA) where: Base-Base interactions energy: -244.999 where: short stacking energy: -101.480 Base-Backbone interact. energy: 1.366 local terms energy: -101.578675 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -10.688 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: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -303.940540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.940540 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -89.762 Base-Backbone interact. energy: 0.021 local terms energy: -113.037874 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -276.351289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.351289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.351289 (E_RNA) where: Base-Base interactions energy: -184.300 where: short stacking energy: -89.395 Base-Backbone interact. energy: -0.405 local terms energy: -91.646231 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -13.852 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: 61 Temperature: 1.200000 Total energy: -293.914187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.914187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.914187 (E_RNA) where: Base-Base interactions energy: -197.526 where: short stacking energy: -79.535 Base-Backbone interact. energy: -0.908 local terms energy: -95.480007 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -22.130 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -200.690038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.690038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.690038 (E_RNA) where: Base-Base interactions energy: -129.395 where: short stacking energy: -58.346 Base-Backbone interact. energy: -0.165 local terms energy: -71.129885 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -122.088591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.088591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.088591 (E_RNA) where: Base-Base interactions energy: -55.490 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.154 local terms energy: -66.445487 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -107.281268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.281268 (E_RNA) where: Base-Base interactions energy: -38.244 where: short stacking energy: -37.603 Base-Backbone interact. energy: 1.782 local terms energy: -70.818644 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -3.260 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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -397.272915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.272915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.272915 (E_RNA) where: Base-Base interactions energy: -267.182 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.624 local terms energy: -129.466442 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -369.582104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.582104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.582104 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.643 local terms energy: -112.787575 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -31.461 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -387.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.305074 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -117.712 Base-Backbone interact. energy: -0.000 local terms energy: -123.026342 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -336.167026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.167026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.167026 (E_RNA) where: Base-Base interactions energy: -227.928 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.728 local terms energy: -107.510815 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -278.088851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.088851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.088851 (E_RNA) where: Base-Base interactions energy: -165.956 where: short stacking energy: -81.483 Base-Backbone interact. energy: -0.302 local terms energy: -111.831332 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -267.422260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.422260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.422260 (E_RNA) where: Base-Base interactions energy: -160.028 where: short stacking energy: -76.673 Base-Backbone interact. energy: 0.144 local terms energy: -107.538341 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -21.268 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: 62 Temperature: 1.200000 Total energy: -296.802749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.802749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.802749 (E_RNA) where: Base-Base interactions energy: -195.554 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.423 local terms energy: -100.825696 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -225.008002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.008002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.008002 (E_RNA) where: Base-Base interactions energy: -133.351 where: short stacking energy: -57.886 Base-Backbone interact. energy: -0.336 local terms energy: -91.321123 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -9.884 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -113.192760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.192760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.192760 (E_RNA) where: Base-Base interactions energy: -44.805 where: short stacking energy: -39.977 Base-Backbone interact. energy: 0.148 local terms energy: -68.535465 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -16.732 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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -107.153899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153899 (E_RNA) where: Base-Base interactions energy: -35.981 where: short stacking energy: -35.441 Base-Backbone interact. energy: -0.244 local terms energy: -70.928967 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -9.713 flat angles P-C4'-P energy: -12.482 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -391.379139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.379139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.379139 (E_RNA) where: Base-Base interactions energy: -265.288 where: short stacking energy: -112.707 Base-Backbone interact. energy: -1.284 local terms energy: -124.806900 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -380.988572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.988572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988572 (E_RNA) where: Base-Base interactions energy: -251.378 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.392 local terms energy: -129.218524 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -380.481655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.481655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.481655 (E_RNA) where: Base-Base interactions energy: -255.132 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.044 local terms energy: -125.305980 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -34.596 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: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -339.810415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.810415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.810415 (E_RNA) where: Base-Base interactions energy: -227.457 where: short stacking energy: -85.571 Base-Backbone interact. energy: 0.601 local terms energy: -112.954059 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -26.841 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -275.673696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.673696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.673696 (E_RNA) where: Base-Base interactions energy: -171.783 where: short stacking energy: -84.399 Base-Backbone interact. energy: -0.400 local terms energy: -103.490329 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -327.256484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256484 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -99.607 Base-Backbone interact. energy: -0.184 local terms energy: -107.222266 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -9.993 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: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -260.323879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.323879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.323879 (E_RNA) where: Base-Base interactions energy: -160.301 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.057 local terms energy: -99.965969 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -250.432656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.432656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.432656 (E_RNA) where: Base-Base interactions energy: -164.051 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.246 local terms energy: -86.135756 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -14.075 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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -114.761572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.761572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.761572 (E_RNA) where: Base-Base interactions energy: -43.392 where: short stacking energy: -37.508 Base-Backbone interact. energy: 0.559 local terms energy: -71.928758 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -105.700332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.700332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.700332 (E_RNA) where: Base-Base interactions energy: -39.093 where: short stacking energy: -39.093 Base-Backbone interact. energy: -0.255 local terms energy: -66.352319 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -2.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -399.822739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.822739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.822739 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -124.836 Base-Backbone interact. energy: -0.727 local terms energy: -128.126680 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -398.441796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.441796 (E_RNA) where: Base-Base interactions energy: -270.328 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.661 local terms energy: -127.452124 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -369.355488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.355488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.355488 (E_RNA) where: Base-Base interactions energy: -253.820 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.015 local terms energy: -115.520413 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -31.945 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -335.789515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789515 (E_RNA) where: Base-Base interactions energy: -231.389 where: short stacking energy: -91.388 Base-Backbone interact. energy: 0.398 local terms energy: -104.798246 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -324.510361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.510361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510361 (E_RNA) where: Base-Base interactions energy: -220.430 where: short stacking energy: -88.898 Base-Backbone interact. energy: -1.007 local terms energy: -103.073319 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -254.288401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.288401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.288401 (E_RNA) where: Base-Base interactions energy: -156.746 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.317 local terms energy: -97.226377 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -17.336 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -267.852149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.852149 (E_RNA) where: Base-Base interactions energy: -168.045 where: short stacking energy: -77.534 Base-Backbone interact. energy: 0.705 local terms energy: -100.511523 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -199.866033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.866033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.866033 (E_RNA) where: Base-Base interactions energy: -116.421 where: short stacking energy: -61.479 Base-Backbone interact. energy: -0.303 local terms energy: -83.141597 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -9.661 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -121.582592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.582592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.582592 (E_RNA) where: Base-Base interactions energy: -42.206 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.200 local terms energy: -79.176715 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -17.172 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: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -104.806255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806255 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.589 local terms energy: -61.394684 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -392.465190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.465190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.465190 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -124.537 Base-Backbone interact. energy: -0.065 local terms energy: -127.557239 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.493 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: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -375.173018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.173018 (E_RNA) where: Base-Base interactions energy: -253.572 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.033 local terms energy: -121.568415 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -32.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -368.065461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.065461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.065461 (E_RNA) where: Base-Base interactions energy: -244.124 where: short stacking energy: -112.777 Base-Backbone interact. energy: -0.012 local terms energy: -123.930209 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -326.305527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.305527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305527 (E_RNA) where: Base-Base interactions energy: -222.299 where: short stacking energy: -100.541 Base-Backbone interact. energy: -0.912 local terms energy: -103.094345 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -330.017259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.017259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.017259 (E_RNA) where: Base-Base interactions energy: -224.498 where: short stacking energy: -98.439 Base-Backbone interact. energy: 1.216 local terms energy: -106.734657 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -11.694 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: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -293.388992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.388992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.388992 (E_RNA) where: Base-Base interactions energy: -192.986 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.001 local terms energy: -100.401786 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -29.515 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: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -258.705920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.705920 (E_RNA) where: Base-Base interactions energy: -158.010 where: short stacking energy: -83.995 Base-Backbone interact. energy: -0.267 local terms energy: -100.429094 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -21.820 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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -202.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.826715 (E_RNA) where: Base-Base interactions energy: -119.336 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.031 local terms energy: -83.459348 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -112.517189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.517189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.517189 (E_RNA) where: Base-Base interactions energy: -45.253 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.681 local terms energy: -66.582899 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -3.488 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -112.949925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.949925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.949925 (E_RNA) where: Base-Base interactions energy: -56.362 where: short stacking energy: -36.044 Base-Backbone interact. energy: 0.436 local terms energy: -57.023135 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -11.027 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: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -399.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063477 (E_RNA) where: Base-Base interactions energy: -269.721 where: short stacking energy: -123.650 Base-Backbone interact. energy: -0.123 local terms energy: -129.219619 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -35.778 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -389.804465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.804465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.804465 (E_RNA) where: Base-Base interactions energy: -268.542 where: short stacking energy: -115.771 Base-Backbone interact. energy: -0.048 local terms energy: -121.214272 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -35.300 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -386.524590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524590 (E_RNA) where: Base-Base interactions energy: -266.189 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.134 local terms energy: -120.201584 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.822 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -346.418145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.418145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.418145 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.141 local terms energy: -107.112271 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -346.426589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.426589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.426589 (E_RNA) where: Base-Base interactions energy: -239.397 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.215 local terms energy: -106.814227 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -280.773978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.773978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.773978 (E_RNA) where: Base-Base interactions energy: -176.792 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.024 local terms energy: -103.958446 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -26.272 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -255.726545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.726545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.726545 (E_RNA) where: Base-Base interactions energy: -166.323 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.340 local terms energy: -89.063857 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -208.307837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307837 (E_RNA) where: Base-Base interactions energy: -127.819 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.530 local terms energy: -79.958963 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -15.911 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: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -124.978361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.978361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.978361 (E_RNA) where: Base-Base interactions energy: -53.409 where: short stacking energy: -35.309 Base-Backbone interact. energy: -0.195 local terms energy: -71.373826 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -114.018165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.018165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.018165 (E_RNA) where: Base-Base interactions energy: -35.937 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.179 local terms energy: -77.901278 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -402.450571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.450571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.450571 (E_RNA) where: Base-Base interactions energy: -275.503 where: short stacking energy: -122.394 Base-Backbone interact. energy: -0.594 local terms energy: -126.353108 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.920 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -384.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.625436 (E_RNA) where: Base-Base interactions energy: -259.120 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.563 local terms energy: -124.942761 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.312 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -378.322168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.322168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.322168 (E_RNA) where: Base-Base interactions energy: -263.310 where: short stacking energy: -116.485 Base-Backbone interact. energy: 0.071 local terms energy: -115.082725 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -349.639388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.639388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.639388 (E_RNA) where: Base-Base interactions energy: -240.525 where: short stacking energy: -100.520 Base-Backbone interact. energy: -1.159 local terms energy: -107.955637 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -345.250522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.250522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.250522 (E_RNA) where: Base-Base interactions energy: -235.896 where: short stacking energy: -92.006 Base-Backbone interact. energy: -0.045 local terms energy: -109.309752 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -29.349 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: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -274.881883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.881883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.881883 (E_RNA) where: Base-Base interactions energy: -192.981 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.031 local terms energy: -81.869451 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -257.413006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.413006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.413006 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -75.298 Base-Backbone interact. energy: -0.067 local terms energy: -91.044610 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -195.183989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.183989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.183989 (E_RNA) where: Base-Base interactions energy: -107.959 where: short stacking energy: -51.745 Base-Backbone interact. energy: -0.173 local terms energy: -87.051688 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -9.809 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: 67 Temperature: 1.300000 Total energy: -120.278846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.278846 (E_RNA) where: Base-Base interactions energy: -54.637 where: short stacking energy: -36.529 Base-Backbone interact. energy: 1.931 local terms energy: -67.573455 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -18.619 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: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -100.023980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.023980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.023980 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -23.857 Base-Backbone interact. energy: -0.421 local terms energy: -58.524296 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: 5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -393.293904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.293904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.293904 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -115.643 Base-Backbone interact. energy: -0.037 local terms energy: -126.692143 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.034 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: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -399.768020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.768020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.768020 (E_RNA) where: Base-Base interactions energy: -279.805 where: short stacking energy: -127.258 Base-Backbone interact. energy: -0.243 local terms energy: -119.719813 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -372.228014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.228014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.228014 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.764 local terms energy: -121.437117 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.894 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -340.319790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.319790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.319790 (E_RNA) where: Base-Base interactions energy: -228.443 where: short stacking energy: -95.939 Base-Backbone interact. energy: 0.119 local terms energy: -111.995791 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -27.509 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: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -339.450431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.450431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.450431 (E_RNA) where: Base-Base interactions energy: -232.115 where: short stacking energy: -101.548 Base-Backbone interact. energy: -0.254 local terms energy: -107.081650 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -32.127 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -305.939252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.939252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.939252 (E_RNA) where: Base-Base interactions energy: -204.107 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.021 local terms energy: -101.811170 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -25.988 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -280.091231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.091231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.091231 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -84.473 Base-Backbone interact. energy: -0.305 local terms energy: -85.333539 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -18.612 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -224.841556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.841556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.841556 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.558 local terms energy: -78.932474 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -7.311 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -105.536776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.536776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.536776 (E_RNA) where: Base-Base interactions energy: -36.121 where: short stacking energy: -25.264 Base-Backbone interact. energy: 0.870 local terms energy: -70.286014 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 1.619 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: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -116.125593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.125593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.125593 (E_RNA) where: Base-Base interactions energy: -59.731 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.433 local terms energy: -55.961902 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -392.377964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.377964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.377964 (E_RNA) where: Base-Base interactions energy: -277.364 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.422 local terms energy: -114.591893 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -13.647 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: 69 Temperature: 0.950000 Total energy: -387.197266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.197266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197266 (E_RNA) where: Base-Base interactions energy: -258.084 where: short stacking energy: -122.625 Base-Backbone interact. energy: -0.511 local terms energy: -128.602032 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -385.339060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.339060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.339060 (E_RNA) where: Base-Base interactions energy: -269.255 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.036 local terms energy: -116.047486 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -345.478565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.478565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.478565 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.056 local terms energy: -114.413999 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -333.035437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.035437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.035437 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -94.416 Base-Backbone interact. energy: -2.408 local terms energy: -99.049591 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -275.017460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.017460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.017460 (E_RNA) where: Base-Base interactions energy: -178.837 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.653 local terms energy: -95.527492 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -293.118162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.118162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.118162 (E_RNA) where: Base-Base interactions energy: -192.495 where: short stacking energy: -87.396 Base-Backbone interact. energy: 0.116 local terms energy: -100.738853 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -19.270 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -224.304965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.304965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.304965 (E_RNA) where: Base-Base interactions energy: -138.115 where: short stacking energy: -59.577 Base-Backbone interact. energy: -0.216 local terms energy: -85.974144 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -118.409946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.409946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.409946 (E_RNA) where: Base-Base interactions energy: -45.271 where: short stacking energy: -42.663 Base-Backbone interact. energy: -0.586 local terms energy: -72.552810 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -9.921 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: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -111.925867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.925867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.925867 (E_RNA) where: Base-Base interactions energy: -45.471 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.723 local terms energy: -65.731829 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -388.027095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.027095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.027095 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.041 local terms energy: -121.632698 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -382.009027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.009027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.009027 (E_RNA) where: Base-Base interactions energy: -261.427 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.720 local terms energy: -119.861991 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -381.342792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.342792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342792 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -115.157 Base-Backbone interact. energy: -0.008 local terms energy: -123.242013 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -37.972 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: 70 Temperature: 1.050000 Total energy: -338.726249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.726249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.726249 (E_RNA) where: Base-Base interactions energy: -227.828 where: short stacking energy: -84.830 Base-Backbone interact. energy: 0.011 local terms energy: -110.908540 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -330.274837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.274837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.274837 (E_RNA) where: Base-Base interactions energy: -220.457 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.227 local terms energy: -109.590676 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -308.048103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.048103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.048103 (E_RNA) where: Base-Base interactions energy: -204.462 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.084 local terms energy: -103.501860 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -26.565 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -296.266097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.266097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.266097 (E_RNA) where: Base-Base interactions energy: -203.974 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.115 local terms energy: -92.176834 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -240.915750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.915750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.915750 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -76.797 Base-Backbone interact. energy: -0.208 local terms energy: -88.803036 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -17.587 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -109.853461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.853461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.853461 (E_RNA) where: Base-Base interactions energy: -41.012 where: short stacking energy: -27.774 Base-Backbone interact. energy: 0.963 local terms energy: -69.804793 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 2.426 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -106.758844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.758844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758844 (E_RNA) where: Base-Base interactions energy: -28.629 where: short stacking energy: -26.613 Base-Backbone interact. energy: 0.119 local terms energy: -78.248592 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: 0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -398.889814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.889814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.889814 (E_RNA) where: Base-Base interactions energy: -275.091 where: short stacking energy: -116.087 Base-Backbone interact. energy: -0.035 local terms energy: -123.763825 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -16.491 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: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -375.711669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.711669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.711669 (E_RNA) where: Base-Base interactions energy: -261.249 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.032 local terms energy: -114.430855 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -30.855 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -373.577453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.577453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.577453 (E_RNA) where: Base-Base interactions energy: -259.189 where: short stacking energy: -116.916 Base-Backbone interact. energy: -0.573 local terms energy: -113.815940 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -18.322 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: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -343.771208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.771208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.771208 (E_RNA) where: Base-Base interactions energy: -246.234 where: short stacking energy: -97.135 Base-Backbone interact. energy: -0.294 local terms energy: -97.243382 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -328.778032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.778032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.778032 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -85.440 Base-Backbone interact. energy: -0.377 local terms energy: -108.065465 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -27.923 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -294.825105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.825105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.825105 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.228 local terms energy: -105.832266 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -308.626555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.626555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.626555 (E_RNA) where: Base-Base interactions energy: -207.819 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.292 local terms energy: -100.514739 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -248.582892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.582892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.582892 (E_RNA) where: Base-Base interactions energy: -151.635 where: short stacking energy: -66.928 Base-Backbone interact. energy: -0.150 local terms energy: -96.797651 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -138.258050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.258050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.258050 (E_RNA) where: Base-Base interactions energy: -73.130 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.360 local terms energy: -64.768242 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -0.853 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -101.896794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.896794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.896794 (E_RNA) where: Base-Base interactions energy: -34.837 where: short stacking energy: -23.084 Base-Backbone interact. energy: -1.020 local terms energy: -66.040035 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -394.084606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.084606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.084606 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.195 local terms energy: -123.345787 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -386.922636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922636 (E_RNA) where: Base-Base interactions energy: -263.884 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.001 local terms energy: -123.037571 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -37.054 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: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -369.545008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.545008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.545008 (E_RNA) where: Base-Base interactions energy: -251.555 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.083 local terms energy: -117.907030 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -341.911432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.911432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.911432 (E_RNA) where: Base-Base interactions energy: -237.005 where: short stacking energy: -104.372 Base-Backbone interact. energy: 0.156 local terms energy: -105.062329 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -338.059783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.059783 (E_RNA) where: Base-Base interactions energy: -236.422 where: short stacking energy: -105.033 Base-Backbone interact. energy: -0.377 local terms energy: -101.261161 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -283.662902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.662902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.662902 (E_RNA) where: Base-Base interactions energy: -179.488 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.084 local terms energy: -104.091244 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -229.506538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.506538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.506538 (E_RNA) where: Base-Base interactions energy: -138.516 where: short stacking energy: -69.366 Base-Backbone interact. energy: -0.230 local terms energy: -90.760941 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -292.677196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.677196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.677196 (E_RNA) where: Base-Base interactions energy: -194.324 where: short stacking energy: -78.851 Base-Backbone interact. energy: -0.119 local terms energy: -98.233720 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -24.179 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -105.761943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.761943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.761943 (E_RNA) where: Base-Base interactions energy: -32.010 where: short stacking energy: -22.238 Base-Backbone interact. energy: -0.172 local terms energy: -73.579650 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -108.290731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.290731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290731 (E_RNA) where: Base-Base interactions energy: -35.553 where: short stacking energy: -34.845 Base-Backbone interact. energy: -0.670 local terms energy: -72.067997 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -396.137452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.137452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.137452 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -123.978 Base-Backbone interact. energy: -0.108 local terms energy: -126.512859 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -21.296 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -375.120681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120681 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.002 local terms energy: -121.105254 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -384.559929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.559929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.559929 (E_RNA) where: Base-Base interactions energy: -267.838 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.033 local terms energy: -116.689051 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -36.278 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: 73 Temperature: 1.050000 Total energy: -341.041116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.041116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.041116 (E_RNA) where: Base-Base interactions energy: -237.443 where: short stacking energy: -99.235 Base-Backbone interact. energy: -0.136 local terms energy: -103.462441 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -25.197 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: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -328.500671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.500671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.500671 (E_RNA) where: Base-Base interactions energy: -224.783 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.430 local terms energy: -103.288299 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -280.609578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.609578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.609578 (E_RNA) where: Base-Base interactions energy: -188.031 where: short stacking energy: -82.227 Base-Backbone interact. energy: -0.016 local terms energy: -92.562463 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -244.756860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.756860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.756860 (E_RNA) where: Base-Base interactions energy: -154.123 where: short stacking energy: -78.418 Base-Backbone interact. energy: -0.855 local terms energy: -89.778209 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -282.601978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.601978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.601978 (E_RNA) where: Base-Base interactions energy: -193.745 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.628 local terms energy: -88.228741 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -24.018 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -116.406133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.406133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.406133 (E_RNA) where: Base-Base interactions energy: -38.142 where: short stacking energy: -38.142 Base-Backbone interact. energy: -0.174 local terms energy: -78.089231 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -4.707 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: 73 Temperature: 1.350000 Total energy: -108.720269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720269 (E_RNA) where: Base-Base interactions energy: -32.738 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.300 local terms energy: -75.682775 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -391.854655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.854655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854655 (E_RNA) where: Base-Base interactions energy: -270.247 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.001 local terms energy: -121.607480 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -382.380566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.380566 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.004 local terms energy: -122.979418 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -349.340530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.340530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.340530 (E_RNA) where: Base-Base interactions energy: -233.736 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.363 local terms energy: -115.241641 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -383.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.570997 (E_RNA) where: Base-Base interactions energy: -263.518 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.262 local terms energy: -119.791333 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -18.865 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -334.728391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.728391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.728391 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.809 local terms energy: -102.732468 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -315.985905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.985905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.985905 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -83.918 Base-Backbone interact. energy: 1.102 local terms energy: -100.480220 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -286.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.974034 (E_RNA) where: Base-Base interactions energy: -195.340 where: short stacking energy: -89.773 Base-Backbone interact. energy: -0.026 local terms energy: -91.608190 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -232.909969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.909969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.909969 (E_RNA) where: Base-Base interactions energy: -150.742 where: short stacking energy: -69.224 Base-Backbone interact. energy: 1.906 local terms energy: -84.073861 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -107.759890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.759890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.759890 (E_RNA) where: Base-Base interactions energy: -36.894 where: short stacking energy: -35.188 Base-Backbone interact. energy: 0.176 local terms energy: -71.042192 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -103.249557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249557 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -28.508 Base-Backbone interact. energy: -0.162 local terms energy: -57.999636 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: 0.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -379.213033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.213033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.213033 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -108.540 Base-Backbone interact. energy: 0.318 local terms energy: -115.656861 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.895 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -388.709114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.709114 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.864 local terms energy: -124.314107 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -367.091954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091954 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -104.527 Base-Backbone interact. energy: -0.458 local terms energy: -117.470215 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -28.886 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: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -361.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.232438 (E_RNA) where: Base-Base interactions energy: -246.787 where: short stacking energy: -103.601 Base-Backbone interact. energy: -1.186 local terms energy: -113.259466 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -30.626 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -340.299509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.299509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.299509 (E_RNA) where: Base-Base interactions energy: -232.543 where: short stacking energy: -87.031 Base-Backbone interact. energy: -1.874 local terms energy: -105.881945 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -304.043385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.043385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.043385 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -99.603 Base-Backbone interact. energy: 0.528 local terms energy: -97.616454 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -26.599 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -303.224256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.224256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.224256 (E_RNA) where: Base-Base interactions energy: -203.918 where: short stacking energy: -86.642 Base-Backbone interact. energy: -0.336 local terms energy: -98.970051 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -25.428 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: 75 Temperature: 1.250000 Total energy: -244.482938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.482938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.482938 (E_RNA) where: Base-Base interactions energy: -157.709 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.868 local terms energy: -85.906227 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -14.009 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -121.321852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.321852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.321852 (E_RNA) where: Base-Base interactions energy: -44.297 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.081 local terms energy: -76.944298 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -10.067 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -120.292485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.292485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.292485 (E_RNA) where: Base-Base interactions energy: -61.531 where: short stacking energy: -42.407 Base-Backbone interact. energy: -0.200 local terms energy: -58.561617 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -6.712 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -392.701027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.701027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.701027 (E_RNA) where: Base-Base interactions energy: -271.394 where: short stacking energy: -120.494 Base-Backbone interact. energy: -0.001 local terms energy: -121.305990 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.271 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: 76 Temperature: 0.950000 Total energy: -387.279225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.279225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.279225 (E_RNA) where: Base-Base interactions energy: -273.209 where: short stacking energy: -121.251 Base-Backbone interact. energy: 1.065 local terms energy: -115.135709 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -28.068 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -363.949356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.949356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.949356 (E_RNA) where: Base-Base interactions energy: -247.889 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.488 local terms energy: -115.572808 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -345.374005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.374005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.374005 (E_RNA) where: Base-Base interactions energy: -235.594 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.102 local terms energy: -109.678388 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -31.840 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: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -337.254353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.254353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.254353 (E_RNA) where: Base-Base interactions energy: -225.605 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.198 local terms energy: -111.451015 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -17.418 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: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -321.374001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.374001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.374001 (E_RNA) where: Base-Base interactions energy: -213.718 where: short stacking energy: -100.677 Base-Backbone interact. energy: 0.987 local terms energy: -108.642915 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -31.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -230.814714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.814714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.814714 (E_RNA) where: Base-Base interactions energy: -143.886 where: short stacking energy: -79.693 Base-Backbone interact. energy: -0.250 local terms energy: -86.678889 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -276.590551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.590551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.590551 (E_RNA) where: Base-Base interactions energy: -194.197 where: short stacking energy: -84.412 Base-Backbone interact. energy: -0.722 local terms energy: -81.671281 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -113.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.130012 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.105 local terms energy: -73.658655 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -15.726 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -112.688460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.688460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.688460 (E_RNA) where: Base-Base interactions energy: -39.868 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.096 local terms energy: -72.723848 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -6.517 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: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -392.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363696 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.039 local terms energy: -133.674126 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.212 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: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -383.398807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.398807 (E_RNA) where: Base-Base interactions energy: -253.537 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.181 local terms energy: -129.681113 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.231 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -376.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.719510 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -108.466 Base-Backbone interact. energy: 1.048 local terms energy: -122.465530 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -326.419088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.419088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.419088 (E_RNA) where: Base-Base interactions energy: -222.236 where: short stacking energy: -93.089 Base-Backbone interact. energy: 1.512 local terms energy: -105.694367 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -338.995546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.995546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.995546 (E_RNA) where: Base-Base interactions energy: -223.710 where: short stacking energy: -90.477 Base-Backbone interact. energy: -0.747 local terms energy: -114.539129 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -27.038 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -328.789685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789685 (E_RNA) where: Base-Base interactions energy: -218.763 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.236 local terms energy: -109.791268 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -219.259270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259270 (E_RNA) where: Base-Base interactions energy: -144.359 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.409 local terms energy: -74.491039 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -226.860606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.860606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.860606 (E_RNA) where: Base-Base interactions energy: -135.814 where: short stacking energy: -61.343 Base-Backbone interact. energy: -1.323 local terms energy: -89.722712 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -131.716114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.716114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.716114 (E_RNA) where: Base-Base interactions energy: -59.716 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.599 local terms energy: -71.401296 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -4.512 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: 77 Temperature: 1.350000 Total energy: -119.976217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.976217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.976217 (E_RNA) where: Base-Base interactions energy: -50.211 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.877 local terms energy: -68.888406 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -386.412710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.412710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.412710 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -116.622 Base-Backbone interact. energy: -0.003 local terms energy: -120.588272 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -35.137 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -390.025702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025702 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.076 local terms energy: -124.324458 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -363.230003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.230003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.230003 (E_RNA) where: Base-Base interactions energy: -241.852 where: short stacking energy: -105.896 Base-Backbone interact. energy: -1.806 local terms energy: -119.571734 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.003 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -361.232566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.232566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.232566 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.020 local terms energy: -115.684691 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -32.322 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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -352.314039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.314039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.314039 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.010 local terms energy: -112.275449 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -334.838850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.838850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.838850 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -85.673 Base-Backbone interact. energy: -0.148 local terms energy: -116.547087 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -28.839 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -232.419075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.419075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.419075 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -66.594 Base-Backbone interact. energy: -0.273 local terms energy: -92.381882 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -17.373 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: 78 Temperature: 1.250000 Total energy: -178.173924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.173924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.173924 (E_RNA) where: Base-Base interactions energy: -101.977 where: short stacking energy: -58.579 Base-Backbone interact. energy: -0.152 local terms energy: -76.044924 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -120.872150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.872150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.872150 (E_RNA) where: Base-Base interactions energy: -44.337 where: short stacking energy: -39.868 Base-Backbone interact. energy: -1.386 local terms energy: -75.149223 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -2.954 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: 78 Temperature: 1.350000 Total energy: -104.869216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.869216 (E_RNA) where: Base-Base interactions energy: -39.752 where: short stacking energy: -22.790 Base-Backbone interact. energy: 0.756 local terms energy: -65.872753 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -399.369772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.369772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.369772 (E_RNA) where: Base-Base interactions energy: -275.100 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.514 local terms energy: -123.755912 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -38.084 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: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -362.261537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.261537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.261537 (E_RNA) where: Base-Base interactions energy: -247.662 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.485 local terms energy: -114.114866 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -373.119800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.119800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.119800 (E_RNA) where: Base-Base interactions energy: -249.041 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.214 local terms energy: -123.865159 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -17.368 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -371.918983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.918983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.918983 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.042 local terms energy: -122.626086 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -34.769 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: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -364.581047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.581047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.581047 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.027 local terms energy: -121.090915 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -319.331507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.331507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.331507 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -95.136 Base-Backbone interact. energy: -0.459 local terms energy: -100.974556 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -232.765256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.765256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.765256 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.138 local terms energy: -90.543635 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -208.194332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.194332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.194332 (E_RNA) where: Base-Base interactions energy: -134.473 where: short stacking energy: -61.761 Base-Backbone interact. energy: 0.115 local terms energy: -73.836549 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -13.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -120.609928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.609928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.609928 (E_RNA) where: Base-Base interactions energy: -57.984 where: short stacking energy: -39.916 Base-Backbone interact. energy: -0.159 local terms energy: -62.466827 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -114.789231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.789231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.789231 (E_RNA) where: Base-Base interactions energy: -42.650 where: short stacking energy: -34.305 Base-Backbone interact. energy: 0.861 local terms energy: -73.000218 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -388.608581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.608581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.608581 (E_RNA) where: Base-Base interactions energy: -257.800 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.263 local terms energy: -130.545648 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.427 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: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -362.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977416 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -100.679 Base-Backbone interact. energy: -0.011 local terms energy: -109.643969 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -377.777288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.777288 (E_RNA) where: Base-Base interactions energy: -262.285 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.008 local terms energy: -115.484564 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -355.692066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.692066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.692066 (E_RNA) where: Base-Base interactions energy: -240.725 where: short stacking energy: -107.918 Base-Backbone interact. energy: -0.008 local terms energy: -114.958675 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -33.846 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -325.025171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.025171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.025171 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -90.202 Base-Backbone interact. energy: -2.491 local terms energy: -100.409385 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -362.341571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.341571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.341571 (E_RNA) where: Base-Base interactions energy: -242.419 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.302 local terms energy: -119.620569 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -34.141 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -240.641245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.641245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.641245 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.781 local terms energy: -91.339140 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -16.224 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: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -177.574297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.574297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.574297 (E_RNA) where: Base-Base interactions energy: -93.701 where: short stacking energy: -46.218 Base-Backbone interact. energy: 0.461 local terms energy: -84.334417 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -108.130194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.130194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.130194 (E_RNA) where: Base-Base interactions energy: -33.709 where: short stacking energy: -33.709 Base-Backbone interact. energy: -0.670 local terms energy: -73.750838 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -115.349288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.349288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.349288 (E_RNA) where: Base-Base interactions energy: -45.741 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.668 local terms energy: -68.940249 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -392.390411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.390411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.390411 (E_RNA) where: Base-Base interactions energy: -265.713 where: short stacking energy: -119.374 Base-Backbone interact. energy: -2.455 local terms energy: -124.221973 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -16.312 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: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -392.044323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.044323 (E_RNA) where: Base-Base interactions energy: -269.403 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.042 local terms energy: -122.599531 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -352.893603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.893603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.893603 (E_RNA) where: Base-Base interactions energy: -239.620 where: short stacking energy: -100.617 Base-Backbone interact. energy: 0.600 local terms energy: -113.872955 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -368.410104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.410104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.410104 (E_RNA) where: Base-Base interactions energy: -246.743 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.468 local terms energy: -121.199419 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -355.371839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.371839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.371839 (E_RNA) where: Base-Base interactions energy: -247.641 where: short stacking energy: -98.148 Base-Backbone interact. energy: -0.050 local terms energy: -107.680979 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -360.229544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.229544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.229544 (E_RNA) where: Base-Base interactions energy: -244.681 where: short stacking energy: -108.561 Base-Backbone interact. energy: -0.200 local terms energy: -115.348694 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -12.218 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -272.678940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.678940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.678940 (E_RNA) where: Base-Base interactions energy: -171.184 where: short stacking energy: -83.822 Base-Backbone interact. energy: 0.949 local terms energy: -102.444390 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -119.596626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.596626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.596626 (E_RNA) where: Base-Base interactions energy: -43.540 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.174 local terms energy: -75.882457 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -137.803154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.803154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.803154 (E_RNA) where: Base-Base interactions energy: -81.849 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.550 local terms energy: -55.404404 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -1.085 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -107.825497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.825497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.825497 (E_RNA) where: Base-Base interactions energy: -35.735 where: short stacking energy: -26.617 Base-Backbone interact. energy: 0.036 local terms energy: -72.126830 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -403.363265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.363265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.363265 (E_RNA) where: Base-Base interactions energy: -271.743 where: short stacking energy: -125.415 Base-Backbone interact. energy: -1.065 local terms energy: -130.554695 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -398.940349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.940349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.940349 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.725 local terms energy: -133.770070 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -385.609836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609836 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -114.680 Base-Backbone interact. energy: 0.545 local terms energy: -125.751904 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -332.679160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.679160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.679160 (E_RNA) where: Base-Base interactions energy: -230.712 where: short stacking energy: -89.677 Base-Backbone interact. energy: 0.289 local terms energy: -102.256591 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -355.022783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.022783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022783 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -100.938 Base-Backbone interact. energy: -0.238 local terms energy: -113.489896 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -32.125 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: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -333.050113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.050113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.050113 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -105.323 Base-Backbone interact. energy: -0.232 local terms energy: -100.343891 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -281.518489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.518489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.518489 (E_RNA) where: Base-Base interactions energy: -177.503 where: short stacking energy: -76.395 Base-Backbone interact. energy: -0.111 local terms energy: -103.904387 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -124.823312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.823312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.823312 (E_RNA) where: Base-Base interactions energy: -52.944 where: short stacking energy: -38.769 Base-Backbone interact. energy: 0.743 local terms energy: -72.621776 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -124.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.949277 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -48.176 Base-Backbone interact. energy: -0.658 local terms energy: -68.224540 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -103.049079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.049079 (E_RNA) where: Base-Base interactions energy: -42.378 where: short stacking energy: -34.575 Base-Backbone interact. energy: 1.959 local terms energy: -62.629906 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -391.584381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.584381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.584381 (E_RNA) where: Base-Base interactions energy: -264.861 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.500 local terms energy: -126.223470 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.796 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: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -387.832379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.832379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.832379 (E_RNA) where: Base-Base interactions energy: -263.604 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.196 local terms energy: -124.032606 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -381.597881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.597881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.597881 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.000 local terms energy: -107.098776 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -374.681717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.681717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.681717 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.215 local terms energy: -113.581463 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -324.829105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829105 (E_RNA) where: Base-Base interactions energy: -223.485 where: short stacking energy: -80.117 Base-Backbone interact. energy: -0.198 local terms energy: -101.146580 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -324.542880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.542880 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -89.488 Base-Backbone interact. energy: -0.146 local terms energy: -107.470190 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -279.795524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.795524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.795524 (E_RNA) where: Base-Base interactions energy: -184.199 where: short stacking energy: -70.554 Base-Backbone interact. energy: -0.211 local terms energy: -95.385658 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -16.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -118.015434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.015434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.015434 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -42.158 Base-Backbone interact. energy: 0.183 local terms energy: -72.988593 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -110.387887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387887 (E_RNA) where: Base-Base interactions energy: -33.641 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.725 local terms energy: -76.022296 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -3.310 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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -119.562236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.562236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.562236 (E_RNA) where: Base-Base interactions energy: -56.245 where: short stacking energy: -46.171 Base-Backbone interact. energy: 2.544 local terms energy: -65.861362 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -392.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.846542 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.021 local terms energy: -130.186610 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -392.380788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380788 (E_RNA) where: Base-Base interactions energy: -264.218 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.874 local terms energy: -127.288782 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -383.417743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.417743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.417743 (E_RNA) where: Base-Base interactions energy: -270.934 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.003 local terms energy: -112.480710 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -18.240 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: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -362.981744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.981744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.981744 (E_RNA) where: Base-Base interactions energy: -251.794 where: short stacking energy: -114.470 Base-Backbone interact. energy: -0.011 local terms energy: -111.177269 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.794 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: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -334.792726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.792726 (E_RNA) where: Base-Base interactions energy: -234.800 where: short stacking energy: -87.968 Base-Backbone interact. energy: -1.536 local terms energy: -98.456483 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -24.903 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: 84 Temperature: 1.150000 Total energy: -319.944854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.944854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944854 (E_RNA) where: Base-Base interactions energy: -211.050 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.007 local terms energy: -108.887949 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -285.083622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.083622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.083622 (E_RNA) where: Base-Base interactions energy: -183.493 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.694 local terms energy: -100.896838 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -20.211 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: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -112.109143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.109143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.109143 (E_RNA) where: Base-Base interactions energy: -38.084 where: short stacking energy: -31.785 Base-Backbone interact. energy: 0.235 local terms energy: -74.259519 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -111.715463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.715463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.715463 (E_RNA) where: Base-Base interactions energy: -37.168 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.395 local terms energy: -74.152253 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -12.301 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -103.952233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.952233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.952233 (E_RNA) where: Base-Base interactions energy: -37.267 where: short stacking energy: -36.445 Base-Backbone interact. energy: -1.108 local terms energy: -65.576517 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -4.129 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -391.117370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.117370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.117370 (E_RNA) where: Base-Base interactions energy: -260.919 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.028 local terms energy: -130.170433 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -22.388 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: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -389.932315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.932315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.932315 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -116.995 Base-Backbone interact. energy: -1.784 local terms energy: -124.637358 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -379.234824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.234824 (E_RNA) where: Base-Base interactions energy: -263.184 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.106 local terms energy: -115.945394 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -35.777 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: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -377.628279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628279 (E_RNA) where: Base-Base interactions energy: -263.788 where: short stacking energy: -120.269 Base-Backbone interact. energy: 0.845 local terms energy: -114.685817 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -14.283 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -36.753 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -335.635767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.635767 (E_RNA) where: Base-Base interactions energy: -235.187 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.253 local terms energy: -100.196234 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -23.951 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -333.879043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.879043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.879043 (E_RNA) where: Base-Base interactions energy: -236.046 where: short stacking energy: -102.873 Base-Backbone interact. energy: -0.029 local terms energy: -97.804807 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -7.300 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -33.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -275.379743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.379743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379743 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.541 local terms energy: -92.524315 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -135.981623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.981623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.981623 (E_RNA) where: Base-Base interactions energy: -54.322 where: short stacking energy: -49.180 Base-Backbone interact. energy: 3.462 local terms energy: -85.120944 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -123.508820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.508820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.508820 (E_RNA) where: Base-Base interactions energy: -46.274 where: short stacking energy: -26.979 Base-Backbone interact. energy: -0.545 local terms energy: -76.689919 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -3.921 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: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -131.126636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.126636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.126636 (E_RNA) where: Base-Base interactions energy: -53.084 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.215 local terms energy: -77.828127 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -373.696365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.696365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.696365 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -115.567 Base-Backbone interact. energy: -0.733 local terms energy: -112.734561 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -33.569 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: 86 Temperature: 0.950000 Total energy: -388.074267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074267 (E_RNA) where: Base-Base interactions energy: -260.174 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.790 local terms energy: -127.109798 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -39.156 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -379.130825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.130825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130825 (E_RNA) where: Base-Base interactions energy: -258.391 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.233 local terms energy: -120.505863 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -370.349144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.349144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.349144 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -104.640 Base-Backbone interact. energy: -0.010 local terms energy: -125.669585 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -33.097 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -341.236358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.236358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.236358 (E_RNA) where: Base-Base interactions energy: -238.878 where: short stacking energy: -96.213 Base-Backbone interact. energy: -0.033 local terms energy: -102.325400 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -27.707 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -321.048702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.048702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.048702 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -91.705 Base-Backbone interact. energy: -0.107 local terms energy: -108.243844 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -273.072471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.072471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072471 (E_RNA) where: Base-Base interactions energy: -183.967 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.815 local terms energy: -88.290220 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -144.546179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.546179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.546179 (E_RNA) where: Base-Base interactions energy: -67.278 where: short stacking energy: -43.369 Base-Backbone interact. energy: 0.399 local terms energy: -77.666441 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -6.503 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -112.250652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.250652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.250652 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -30.938 Base-Backbone interact. energy: -1.160 local terms energy: -70.769993 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -5.964 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: 86 Temperature: 1.350000 Total energy: -107.713201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.713201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.713201 (E_RNA) where: Base-Base interactions energy: -43.962 where: short stacking energy: -23.675 Base-Backbone interact. energy: -0.964 local terms energy: -62.787055 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -6.168 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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -396.631560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.631560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.631560 (E_RNA) where: Base-Base interactions energy: -273.194 where: short stacking energy: -127.484 Base-Backbone interact. energy: -0.576 local terms energy: -122.862187 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -36.903 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: 87 Temperature: 0.950000 Total energy: -385.401440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401440 (E_RNA) where: Base-Base interactions energy: -265.147 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.252 local terms energy: -120.002627 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -387.066529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.066529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066529 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.243 local terms energy: -121.557916 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.356 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -377.809356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.809356 (E_RNA) where: Base-Base interactions energy: -258.709 where: short stacking energy: -116.903 Base-Backbone interact. energy: -0.776 local terms energy: -118.324898 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -35.828 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -341.204415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.204415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.204415 (E_RNA) where: Base-Base interactions energy: -235.916 where: short stacking energy: -96.804 Base-Backbone interact. energy: -0.103 local terms energy: -105.185289 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -27.576 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -341.419283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.419283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.419283 (E_RNA) where: Base-Base interactions energy: -232.426 where: short stacking energy: -102.487 Base-Backbone interact. energy: -0.299 local terms energy: -108.693586 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -27.976 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -297.662356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.662356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.662356 (E_RNA) where: Base-Base interactions energy: -205.145 where: short stacking energy: -84.171 Base-Backbone interact. energy: -0.181 local terms energy: -92.336553 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -119.070147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.070147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.070147 (E_RNA) where: Base-Base interactions energy: -64.593 where: short stacking energy: -36.176 Base-Backbone interact. energy: -0.944 local terms energy: -53.533264 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -112.013958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.013958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.013958 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -37.605 Base-Backbone interact. energy: -0.185 local terms energy: -72.059792 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: 5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -105.875432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.875432 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.193 local terms energy: -65.056334 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 0.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -393.177777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.177777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.177777 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.003 local terms energy: -128.482186 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -390.373169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.373169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.373169 (E_RNA) where: Base-Base interactions energy: -267.584 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.261 local terms energy: -122.527382 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -37.797 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -367.125812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.125812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125812 (E_RNA) where: Base-Base interactions energy: -251.145 where: short stacking energy: -111.140 Base-Backbone interact. energy: -0.591 local terms energy: -115.389793 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -31.962 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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -377.891407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.891407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.891407 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -112.564 Base-Backbone interact. energy: -0.489 local terms energy: -112.552758 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -337.527866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.527866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527866 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -98.946 Base-Backbone interact. energy: 0.614 local terms energy: -104.130997 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -30.556 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -308.653826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.653826 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.126 local terms energy: -103.750282 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -289.983499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.983499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.983499 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.532 local terms energy: -100.170865 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -108.651736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.651736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651736 (E_RNA) where: Base-Base interactions energy: -33.777 where: short stacking energy: -29.302 Base-Backbone interact. energy: -0.199 local terms energy: -74.675468 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: 6.656 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -118.905800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.905800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.905800 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -35.382 Base-Backbone interact. energy: 0.054 local terms energy: -74.122918 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -6.413 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -105.525035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.525035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.525035 (E_RNA) where: Base-Base interactions energy: -38.019 where: short stacking energy: -30.139 Base-Backbone interact. energy: -0.972 local terms energy: -66.534626 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -8.801 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: 89 Temperature: 0.900000 Total energy: -390.550299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550299 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.012 local terms energy: -122.159797 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -389.189126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.189126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.189126 (E_RNA) where: Base-Base interactions energy: -274.894 where: short stacking energy: -113.065 Base-Backbone interact. energy: -0.027 local terms energy: -114.267718 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -32.942 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -374.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.624887 (E_RNA) where: Base-Base interactions energy: -250.996 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.430 local terms energy: -123.198778 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -32.180 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -366.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.312478 (E_RNA) where: Base-Base interactions energy: -242.443 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.012 local terms energy: -123.857934 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -337.368497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.368497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.368497 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.031 local terms energy: -111.785170 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -27.187 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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -320.426794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.426794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.426794 (E_RNA) where: Base-Base interactions energy: -221.549 where: short stacking energy: -88.681 Base-Backbone interact. energy: -0.236 local terms energy: -98.641346 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -13.096 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -301.878224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.878224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.878224 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.159 local terms energy: -93.519936 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -112.144798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.144798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.144798 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -37.718 Base-Backbone interact. energy: -0.304 local terms energy: -74.122665 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -111.140168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.140168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.140168 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -46.025 Base-Backbone interact. energy: -0.311 local terms energy: -64.312221 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -2.740 tors. eta vs tors. theta energy: -5.790 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -123.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.866771 (E_RNA) where: Base-Base interactions energy: -53.898 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.728 local terms energy: -69.241025 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -5.222 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -372.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623158 (E_RNA) where: Base-Base interactions energy: -250.855 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.016 local terms energy: -121.751963 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -31.599 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: 90 Temperature: 0.950000 Total energy: -381.627579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.627579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.627579 (E_RNA) where: Base-Base interactions energy: -260.329 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.324 local terms energy: -120.973907 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -377.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.673199 (E_RNA) where: Base-Base interactions energy: -259.213 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.581 local terms energy: -117.878620 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -13.320 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: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -374.069502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.069502 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.379 local terms energy: -121.486777 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -318.558986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.558986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.558986 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.871 local terms energy: -101.737189 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -334.666172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.666172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.666172 (E_RNA) where: Base-Base interactions energy: -223.970 where: short stacking energy: -94.986 Base-Backbone interact. energy: -0.343 local terms energy: -110.353441 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -26.292 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -285.316965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.316965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.316965 (E_RNA) where: Base-Base interactions energy: -191.495 where: short stacking energy: -74.580 Base-Backbone interact. energy: -0.009 local terms energy: -93.813107 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -126.349240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.349240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.349240 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.232 local terms energy: -73.457427 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -119.559860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.559860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.559860 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.436 local terms energy: -76.626040 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -2.847 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: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -111.253289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.253289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.253289 (E_RNA) where: Base-Base interactions energy: -48.053 where: short stacking energy: -35.916 Base-Backbone interact. energy: 0.008 local terms energy: -63.208281 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -402.373470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.373470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.373470 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -128.162 Base-Backbone interact. energy: -0.008 local terms energy: -128.019592 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -384.991327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.991327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.991327 (E_RNA) where: Base-Base interactions energy: -260.204 where: short stacking energy: -117.711 Base-Backbone interact. energy: -0.815 local terms energy: -123.972080 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -36.177 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -381.255558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.255558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.255558 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.040 local terms energy: -120.019265 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -37.923 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -367.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961615 (E_RNA) where: Base-Base interactions energy: -249.924 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.056 local terms energy: -117.981400 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.200 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: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -345.150341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.150341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.150341 (E_RNA) where: Base-Base interactions energy: -226.991 where: short stacking energy: -85.966 Base-Backbone interact. energy: -0.203 local terms energy: -117.956307 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -312.771302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.771302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.771302 (E_RNA) where: Base-Base interactions energy: -225.444 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.595 local terms energy: -86.732599 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -25.626 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -286.347779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.347779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.347779 (E_RNA) where: Base-Base interactions energy: -191.922 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.782 local terms energy: -93.643748 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -17.178 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: 91 Temperature: 1.250000 Total energy: -124.796761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.796761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.796761 (E_RNA) where: Base-Base interactions energy: -45.126 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.890 local terms energy: -78.780984 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -3.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -106.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641083 (E_RNA) where: Base-Base interactions energy: -36.611 where: short stacking energy: -32.498 Base-Backbone interact. energy: 1.455 local terms energy: -71.484371 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: 4.118 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: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -97.694827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.694827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.694827 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -32.003 Base-Backbone interact. energy: -0.553 local terms energy: -59.972277 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -391.297023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.297023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.297023 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.005 local terms energy: -130.258455 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -387.427656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427656 (E_RNA) where: Base-Base interactions energy: -254.128 where: short stacking energy: -120.418 Base-Backbone interact. energy: -0.610 local terms energy: -132.689534 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.208 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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -377.595276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.595276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.595276 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.574 local terms energy: -115.609253 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -34.568 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: 92 Temperature: 1.050000 Total energy: -367.193712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.193712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.193712 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.004 local terms energy: -113.203131 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -338.647165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.647165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.647165 (E_RNA) where: Base-Base interactions energy: -230.927 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.507 local terms energy: -107.212805 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -27.158 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -311.669870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.669870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.669870 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -77.141 Base-Backbone interact. energy: -0.175 local terms energy: -97.519025 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -275.068245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.068245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.068245 (E_RNA) where: Base-Base interactions energy: -188.212 where: short stacking energy: -83.603 Base-Backbone interact. energy: 0.569 local terms energy: -87.426026 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -115.691102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.691102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.691102 (E_RNA) where: Base-Base interactions energy: -49.276 where: short stacking energy: -36.227 Base-Backbone interact. energy: -0.123 local terms energy: -66.292226 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -111.180814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.180814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.180814 (E_RNA) where: Base-Base interactions energy: -40.438 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.035 local terms energy: -70.707635 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -1.116 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: 92 Temperature: 1.350000 Total energy: -110.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.981430 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.206 local terms energy: -65.125279 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -387.508050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.508050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.508050 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.212 local terms energy: -123.822275 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -35.314 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: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -386.424276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.424276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.424276 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -114.975 Base-Backbone interact. energy: 0.246 local terms energy: -124.317971 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -35.852 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -367.584844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.584844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.584844 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.044 local terms energy: -118.508725 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -333.232589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.232589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.232589 (E_RNA) where: Base-Base interactions energy: -233.872 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.351 local terms energy: -99.008965 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -366.051962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.051962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.051962 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.939 local terms energy: -108.633539 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -16.714 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -304.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.180512 (E_RNA) where: Base-Base interactions energy: -209.802 where: short stacking energy: -75.363 Base-Backbone interact. energy: -1.122 local terms energy: -93.256849 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -22.895 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -250.899108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.899108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.899108 (E_RNA) where: Base-Base interactions energy: -166.441 where: short stacking energy: -61.528 Base-Backbone interact. energy: -0.055 local terms energy: -84.402779 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -131.714995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.714995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.714995 (E_RNA) where: Base-Base interactions energy: -51.377 where: short stacking energy: -47.024 Base-Backbone interact. energy: -0.153 local terms energy: -80.184709 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -137.399664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.399664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.399664 (E_RNA) where: Base-Base interactions energy: -66.458 where: short stacking energy: -62.426 Base-Backbone interact. energy: 0.076 local terms energy: -71.017807 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -5.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -113.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.106177 (E_RNA) where: Base-Base interactions energy: -44.411 where: short stacking energy: -38.775 Base-Backbone interact. energy: 1.151 local terms energy: -69.846617 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -398.376771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.376771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.376771 (E_RNA) where: Base-Base interactions energy: -271.233 where: short stacking energy: -120.460 Base-Backbone interact. energy: -1.642 local terms energy: -125.502128 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -387.815319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815319 (E_RNA) where: Base-Base interactions energy: -264.974 where: short stacking energy: -117.443 Base-Backbone interact. energy: -0.042 local terms energy: -122.799331 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -369.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.702850 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.530 local terms energy: -120.125790 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -340.519358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.519358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.519358 (E_RNA) where: Base-Base interactions energy: -238.233 where: short stacking energy: -97.930 Base-Backbone interact. energy: 0.432 local terms energy: -102.717596 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.038 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: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -371.917899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.917899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.917899 (E_RNA) where: Base-Base interactions energy: -257.330 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.046 local terms energy: -114.541905 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.853 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -306.925290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.925290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.925290 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -83.205 Base-Backbone interact. energy: -1.064 local terms energy: -98.016868 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -241.820635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.820635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.820635 (E_RNA) where: Base-Base interactions energy: -159.987 where: short stacking energy: -70.649 Base-Backbone interact. energy: -0.736 local terms energy: -81.096857 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -18.785 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: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -113.610916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.610916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.610916 (E_RNA) where: Base-Base interactions energy: -40.345 where: short stacking energy: -38.312 Base-Backbone interact. energy: -0.288 local terms energy: -72.977947 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -112.468399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.468399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.468399 (E_RNA) where: Base-Base interactions energy: -40.986 where: short stacking energy: -40.986 Base-Backbone interact. energy: 0.469 local terms energy: -71.951462 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -121.016437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.016437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.016437 (E_RNA) where: Base-Base interactions energy: -46.872 where: short stacking energy: -45.108 Base-Backbone interact. energy: 2.720 local terms energy: -76.864344 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -13.351 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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -390.070075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.070075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.070075 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.008 local terms energy: -117.607245 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -389.375344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375344 (E_RNA) where: Base-Base interactions energy: -264.384 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.013 local terms energy: -124.978476 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -376.750427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.750427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.750427 (E_RNA) where: Base-Base interactions energy: -254.752 where: short stacking energy: -112.652 Base-Backbone interact. energy: -3.068 local terms energy: -118.930362 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.807 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -375.508846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.508846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.508846 (E_RNA) where: Base-Base interactions energy: -257.232 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.001 local terms energy: -118.275719 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -351.037021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.037021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.037021 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -91.588 Base-Backbone interact. energy: -0.019 local terms energy: -113.417289 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -301.473093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.473093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.473093 (E_RNA) where: Base-Base interactions energy: -209.725 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.448 local terms energy: -91.300534 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -21.463 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -271.732956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.732956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.732956 (E_RNA) where: Base-Base interactions energy: -168.451 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.282 local terms energy: -102.999926 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -22.116 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: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -120.482604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.482604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.482604 (E_RNA) where: Base-Base interactions energy: -53.234 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.149 local terms energy: -67.100068 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -6.731 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: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -112.729971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.729971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.729971 (E_RNA) where: Base-Base interactions energy: -36.531 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.759 local terms energy: -75.439409 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -2.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -123.540893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.540893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.540893 (E_RNA) where: Base-Base interactions energy: -71.092 where: short stacking energy: -46.059 Base-Backbone interact. energy: -0.423 local terms energy: -52.026337 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -9.633 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -402.467129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.467129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467129 (E_RNA) where: Base-Base interactions energy: -275.715 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.173 local terms energy: -126.579051 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -392.587012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.587012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.587012 (E_RNA) where: Base-Base interactions energy: -265.451 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.243 local terms energy: -126.893111 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -378.089488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.089488 (E_RNA) where: Base-Base interactions energy: -263.014 where: short stacking energy: -113.515 Base-Backbone interact. energy: -3.434 local terms energy: -111.642348 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -30.531 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -380.364103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.364103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.364103 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.354 local terms energy: -119.602827 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -330.653614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.653614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.653614 (E_RNA) where: Base-Base interactions energy: -227.016 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.946 local terms energy: -102.691984 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -29.897 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: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -323.063976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.063976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.063976 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.228 local terms energy: -99.563128 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -130.209158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.209158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.209158 (E_RNA) where: Base-Base interactions energy: -50.076 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.054 local terms energy: -80.078594 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: 2.139 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -251.937998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.937998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.937998 (E_RNA) where: Base-Base interactions energy: -170.157 where: short stacking energy: -72.515 Base-Backbone interact. energy: 1.542 local terms energy: -83.322943 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -19.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -124.960509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.960509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.960509 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.264 local terms energy: -71.341012 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -123.577627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.577627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.577627 (E_RNA) where: Base-Base interactions energy: -57.673 where: short stacking energy: -37.483 Base-Backbone interact. energy: 1.562 local terms energy: -67.466765 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -396.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.212889 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -117.482 Base-Backbone interact. energy: -1.471 local terms energy: -131.418826 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -20.539 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: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -392.837265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.837265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.837265 (E_RNA) where: Base-Base interactions energy: -263.568 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.158 local terms energy: -129.111529 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -388.665988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.665988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.665988 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.004 local terms energy: -121.053685 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -379.332424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.332424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.332424 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -109.357 Base-Backbone interact. energy: -1.301 local terms energy: -119.161553 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.927 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -306.458432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.458432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.458432 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -85.548 Base-Backbone interact. energy: -0.028 local terms energy: -107.115248 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -326.397468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.397468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.397468 (E_RNA) where: Base-Base interactions energy: -218.707 where: short stacking energy: -88.001 Base-Backbone interact. energy: -0.300 local terms energy: -107.390982 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -23.642 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: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -140.443425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.443425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.443425 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -48.267 Base-Backbone interact. energy: 0.880 local terms energy: -83.520044 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -8.727 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: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -246.933776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.933776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.933776 (E_RNA) where: Base-Base interactions energy: -158.417 where: short stacking energy: -61.283 Base-Backbone interact. energy: 1.416 local terms energy: -89.932994 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -8.639 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: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -113.498008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.498008 (E_RNA) where: Base-Base interactions energy: -44.755 where: short stacking energy: -37.472 Base-Backbone interact. energy: -0.440 local terms energy: -68.302268 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -8.671 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: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -110.113016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.113016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.113016 (E_RNA) where: Base-Base interactions energy: -36.559 where: short stacking energy: -36.559 Base-Backbone interact. energy: -0.204 local terms energy: -73.350195 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -2.936 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -396.335833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.335833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.335833 (E_RNA) where: Base-Base interactions energy: -261.548 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.031 local terms energy: -134.757377 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -38.703 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: 98 Temperature: 0.950000 Total energy: -377.560404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.560404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.560404 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.185 local terms energy: -124.611032 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.285 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: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -379.745594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.745594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.745594 (E_RNA) where: Base-Base interactions energy: -261.420 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.869 local terms energy: -117.456677 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -381.697104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.697104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.697104 (E_RNA) where: Base-Base interactions energy: -261.415 where: short stacking energy: -114.924 Base-Backbone interact. energy: -1.306 local terms energy: -118.975967 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -330.141384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.141384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.141384 (E_RNA) where: Base-Base interactions energy: -220.899 where: short stacking energy: -96.394 Base-Backbone interact. energy: -0.057 local terms energy: -109.184520 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -28.552 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: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -323.386362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.386362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.386362 (E_RNA) where: Base-Base interactions energy: -219.502 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.736 local terms energy: -103.148351 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -29.562 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -238.797596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.797596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.797596 (E_RNA) where: Base-Base interactions energy: -142.576 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.033 local terms energy: -96.188828 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -18.072 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: 98 Temperature: 1.250000 Total energy: -119.186359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.186359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.186359 (E_RNA) where: Base-Base interactions energy: -44.006 where: short stacking energy: -43.951 Base-Backbone interact. energy: -0.272 local terms energy: -74.908215 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -123.840008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.840008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.840008 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -36.909 Base-Backbone interact. energy: -1.298 local terms energy: -75.694396 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -19.054 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -107.668471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.668471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.668471 (E_RNA) where: Base-Base interactions energy: -31.204 where: short stacking energy: -23.673 Base-Backbone interact. energy: -1.694 local terms energy: -74.770687 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -395.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025563 (E_RNA) where: Base-Base interactions energy: -262.983 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.087 local terms energy: -131.955800 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -38.279 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -377.994311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.994311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.994311 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -112.512 Base-Backbone interact. energy: -0.001 local terms energy: -116.814376 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -381.272575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.272575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272575 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -115.055 Base-Backbone interact. energy: -0.319 local terms energy: -128.754640 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -352.391430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.391430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.391430 (E_RNA) where: Base-Base interactions energy: -237.545 where: short stacking energy: -104.215 Base-Backbone interact. energy: 0.326 local terms energy: -115.172424 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -333.278962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.278962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278962 (E_RNA) where: Base-Base interactions energy: -223.036 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.903 local terms energy: -109.340533 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -28.915 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -334.158454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.158454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.158454 (E_RNA) where: Base-Base interactions energy: -231.751 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.378 local terms energy: -102.029709 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -25.238 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -256.606943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.606943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.606943 (E_RNA) where: Base-Base interactions energy: -175.332 where: short stacking energy: -67.453 Base-Backbone interact. energy: -0.352 local terms energy: -80.923421 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -11.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -131.262518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.262518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.262518 (E_RNA) where: Base-Base interactions energy: -66.879 where: short stacking energy: -35.503 Base-Backbone interact. energy: 1.655 local terms energy: -66.038803 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.938 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: 99 Temperature: 1.300000 Total energy: -127.081566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.081566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.081566 (E_RNA) where: Base-Base interactions energy: -40.861 where: short stacking energy: -40.861 Base-Backbone interact. energy: -0.295 local terms energy: -85.925086 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -5.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -123.395526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.395526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.395526 (E_RNA) where: Base-Base interactions energy: -58.974 where: short stacking energy: -31.595 Base-Backbone interact. energy: 0.605 local terms energy: -65.025957 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -394.609469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.609469 (E_RNA) where: Base-Base interactions energy: -268.347 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.579 local terms energy: -125.683562 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -388.495280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495280 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.011 local terms energy: -117.651413 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -375.346296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.346296 (E_RNA) where: Base-Base interactions energy: -260.168 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.284 local terms energy: -114.894064 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -28.339 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -360.991917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.991917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.991917 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -111.998 Base-Backbone interact. energy: -0.002 local terms energy: -117.035728 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -324.182361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.182361 (E_RNA) where: Base-Base interactions energy: -225.465 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.650 local terms energy: -98.066882 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -323.603095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.603095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.603095 (E_RNA) where: Base-Base interactions energy: -221.246 where: short stacking energy: -93.696 Base-Backbone interact. energy: 0.381 local terms energy: -102.737378 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -25.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -136.340942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.340942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.340942 (E_RNA) where: Base-Base interactions energy: -56.767 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.286 local terms energy: -79.288399 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -259.533087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.533087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.533087 (E_RNA) where: Base-Base interactions energy: -163.499 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.105 local terms energy: -95.929148 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -120.614756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.614756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.614756 (E_RNA) where: Base-Base interactions energy: -52.588 where: short stacking energy: -39.411 Base-Backbone interact. energy: 0.458 local terms energy: -68.485030 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -4.550 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -119.130158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.130158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.130158 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -41.339 Base-Backbone interact. energy: 0.706 local terms energy: -67.086069 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -6.012 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -388.087688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087688 (E_RNA) where: Base-Base interactions energy: -256.439 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.004 local terms energy: -131.644699 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -35.855 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: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -382.026743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.026743 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.509 local terms energy: -117.545153 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -376.736327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.736327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.736327 (E_RNA) where: Base-Base interactions energy: -266.097 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.096 local terms energy: -110.543923 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -32.899 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -370.547935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.547935 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.379 local terms energy: -123.114742 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -344.808952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.808952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.808952 (E_RNA) where: Base-Base interactions energy: -235.032 where: short stacking energy: -97.979 Base-Backbone interact. energy: -0.003 local terms energy: -109.774526 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -330.297903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.297903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297903 (E_RNA) where: Base-Base interactions energy: -226.337 where: short stacking energy: -93.842 Base-Backbone interact. energy: -0.238 local terms energy: -103.723457 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -29.895 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -145.121371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.121371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.121371 (E_RNA) where: Base-Base interactions energy: -65.485 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.141 local terms energy: -79.494834 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -10.263 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: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -259.480359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.480359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.480359 (E_RNA) where: Base-Base interactions energy: -163.123 where: short stacking energy: -78.358 Base-Backbone interact. energy: -0.119 local terms energy: -96.238437 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -113.225498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.225498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.225498 (E_RNA) where: Base-Base interactions energy: -34.382 where: short stacking energy: -26.740 Base-Backbone interact. energy: -0.738 local terms energy: -78.105931 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -115.535564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.535564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.535564 (E_RNA) where: Base-Base interactions energy: -45.626 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.343 local terms energy: -69.566482 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -388.643366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.643366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.643366 (E_RNA) where: Base-Base interactions energy: -264.864 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.035 local terms energy: -123.744159 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.402 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -378.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.977015 (E_RNA) where: Base-Base interactions energy: -256.331 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.097 local terms energy: -122.549272 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -376.445562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.445562 (E_RNA) where: Base-Base interactions energy: -252.844 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.359 local terms energy: -123.242737 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -367.935780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.935780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.935780 (E_RNA) where: Base-Base interactions energy: -243.361 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.593 local terms energy: -123.982365 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -322.060779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.060779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.060779 (E_RNA) where: Base-Base interactions energy: -226.674 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.502 local terms energy: -94.885010 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -23.967 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: 102 Temperature: 1.150000 Total energy: -320.942533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.942533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.942533 (E_RNA) where: Base-Base interactions energy: -218.976 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.100 local terms energy: -101.866902 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -220.505860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.505860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.505860 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -62.547 Base-Backbone interact. energy: -0.100 local terms energy: -90.252008 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -113.857210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.857210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.857210 (E_RNA) where: Base-Base interactions energy: -37.315 where: short stacking energy: -29.612 Base-Backbone interact. energy: 0.922 local terms energy: -77.464991 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -10.041 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: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -115.631509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631509 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -39.450 Base-Backbone interact. energy: -0.115 local terms energy: -75.503895 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -108.420361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.420361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.420361 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -27.564 Base-Backbone interact. energy: -0.749 local terms energy: -54.809371 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -394.196765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.196765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.196765 (E_RNA) where: Base-Base interactions energy: -266.986 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.511 local terms energy: -126.699683 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -39.483 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -385.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297006 (E_RNA) where: Base-Base interactions energy: -262.657 where: short stacking energy: -118.214 Base-Backbone interact. energy: -0.934 local terms energy: -121.705643 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -369.218302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.218302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.218302 (E_RNA) where: Base-Base interactions energy: -251.097 where: short stacking energy: -108.677 Base-Backbone interact. energy: -1.203 local terms energy: -116.918666 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -33.045 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: 103 Temperature: 1.050000 Total energy: -368.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.045065 (E_RNA) where: Base-Base interactions energy: -247.871 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.060 local terms energy: -120.114097 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -322.660038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.660038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660038 (E_RNA) where: Base-Base interactions energy: -223.469 where: short stacking energy: -85.493 Base-Backbone interact. energy: -0.220 local terms energy: -98.970965 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -19.690 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: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -352.983760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.983760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.983760 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.188 local terms energy: -104.084305 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -217.145320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.145320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.145320 (E_RNA) where: Base-Base interactions energy: -137.092 where: short stacking energy: -57.023 Base-Backbone interact. energy: -0.580 local terms energy: -79.473581 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -109.549263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.549263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.549263 (E_RNA) where: Base-Base interactions energy: -33.864 where: short stacking energy: -24.248 Base-Backbone interact. energy: -0.134 local terms energy: -75.550826 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: 10.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -140.141815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.141815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.141815 (E_RNA) where: Base-Base interactions energy: -52.464 where: short stacking energy: -44.918 Base-Backbone interact. energy: -0.111 local terms energy: -87.566600 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -7.599 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: 103 Temperature: 1.350000 Total energy: -111.931909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.931909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.931909 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -34.863 Base-Backbone interact. energy: 2.074 local terms energy: -61.006216 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -391.096633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.096633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096633 (E_RNA) where: Base-Base interactions energy: -264.429 where: short stacking energy: -113.756 Base-Backbone interact. energy: -0.042 local terms energy: -126.625435 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -391.703576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.703576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.703576 (E_RNA) where: Base-Base interactions energy: -268.671 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.421 local terms energy: -122.611018 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.494 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -382.463658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.463658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.463658 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.296 local terms energy: -119.364804 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -360.162862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.162862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.162862 (E_RNA) where: Base-Base interactions energy: -240.603 where: short stacking energy: -111.580 Base-Backbone interact. energy: 0.222 local terms energy: -119.781872 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -337.942669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.942669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.942669 (E_RNA) where: Base-Base interactions energy: -233.807 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.121 local terms energy: -104.014063 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -309.848998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.848998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.848998 (E_RNA) where: Base-Base interactions energy: -226.210 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.140 local terms energy: -83.499163 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -268.622034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.622034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.622034 (E_RNA) where: Base-Base interactions energy: -178.862 where: short stacking energy: -75.840 Base-Backbone interact. energy: 3.177 local terms energy: -92.937395 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -12.019 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: 104 Temperature: 1.250000 Total energy: -123.207474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.207474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.207474 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -34.214 Base-Backbone interact. energy: -2.551 local terms energy: -68.452490 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -123.031311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031311 (E_RNA) where: Base-Base interactions energy: -49.932 where: short stacking energy: -40.876 Base-Backbone interact. energy: -0.328 local terms energy: -72.771622 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -108.457204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.457204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.457204 (E_RNA) where: Base-Base interactions energy: -45.261 where: short stacking energy: -34.590 Base-Backbone interact. energy: 0.227 local terms energy: -63.423643 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -399.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.976036 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.569 local terms energy: -132.018457 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -386.862399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.862399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.862399 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.000 local terms energy: -120.651736 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.436 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -382.375721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.375721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.375721 (E_RNA) where: Base-Base interactions energy: -260.399 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.281 local terms energy: -121.695858 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -36.536 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -382.069246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.069246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.069246 (E_RNA) where: Base-Base interactions energy: -252.123 where: short stacking energy: -114.240 Base-Backbone interact. energy: 0.509 local terms energy: -130.455643 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -343.728260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.728260 (E_RNA) where: Base-Base interactions energy: -230.414 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.180 local terms energy: -113.133963 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -29.396 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -334.053266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.053266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.053266 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -95.529 Base-Backbone interact. energy: -0.019 local terms energy: -101.988836 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -28.401 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -287.071543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.071543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.071543 (E_RNA) where: Base-Base interactions energy: -184.541 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.170 local terms energy: -102.359677 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -18.395 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: 105 Temperature: 1.250000 Total energy: -131.818619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.818619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.818619 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -37.900 Base-Backbone interact. energy: 1.501 local terms energy: -66.747647 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: 3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -126.479596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.479596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.479596 (E_RNA) where: Base-Base interactions energy: -71.287 where: short stacking energy: -32.540 Base-Backbone interact. energy: -0.180 local terms energy: -55.012184 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -8.855 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -119.865391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.865391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.865391 (E_RNA) where: Base-Base interactions energy: -35.240 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.402 local terms energy: -84.222974 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -8.256 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -394.519354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519354 (E_RNA) where: Base-Base interactions energy: -270.503 where: short stacking energy: -129.407 Base-Backbone interact. energy: -0.167 local terms energy: -123.849758 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -385.569462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.569462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.569462 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.541 local terms energy: -129.975202 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -382.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.127925 (E_RNA) where: Base-Base interactions energy: -253.076 where: short stacking energy: -113.211 Base-Backbone interact. energy: -0.041 local terms energy: -129.010484 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -367.525809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.525809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.525809 (E_RNA) where: Base-Base interactions energy: -246.917 where: short stacking energy: -106.947 Base-Backbone interact. energy: -0.007 local terms energy: -120.601809 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -38.033 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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -323.640354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.640354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.640354 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -93.066 Base-Backbone interact. energy: -0.220 local terms energy: -92.098536 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -300.070603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.070603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.070603 (E_RNA) where: Base-Base interactions energy: -202.936 where: short stacking energy: -75.293 Base-Backbone interact. energy: -0.313 local terms energy: -96.821055 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -299.550878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.550878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.550878 (E_RNA) where: Base-Base interactions energy: -210.929 where: short stacking energy: -81.793 Base-Backbone interact. energy: -0.178 local terms energy: -88.443465 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -7.102 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -129.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070287 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -43.029 Base-Backbone interact. energy: 0.333 local terms energy: -83.330154 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -112.705355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.705355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.705355 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -42.645 Base-Backbone interact. energy: -0.395 local terms energy: -69.665527 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -10.934 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: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -107.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.350317 (E_RNA) where: Base-Base interactions energy: -41.868 where: short stacking energy: -41.406 Base-Backbone interact. energy: -0.136 local terms energy: -65.346061 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -394.183119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.183119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183119 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.169 local terms energy: -120.858047 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -385.650814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.650814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.650814 (E_RNA) where: Base-Base interactions energy: -260.032 where: short stacking energy: -115.748 Base-Backbone interact. energy: -0.036 local terms energy: -125.582999 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -375.970966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.970966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.970966 (E_RNA) where: Base-Base interactions energy: -254.897 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.306 local terms energy: -120.767172 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -333.375835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.375835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.375835 (E_RNA) where: Base-Base interactions energy: -230.230 where: short stacking energy: -100.756 Base-Backbone interact. energy: 2.673 local terms energy: -105.818405 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -28.593 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: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -357.363141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.363141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.363141 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -96.955 Base-Backbone interact. energy: -0.240 local terms energy: -119.662938 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -276.657685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.657685 (E_RNA) where: Base-Base interactions energy: -179.632 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.445 local terms energy: -96.580176 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -18.156 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: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -297.004749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004749 (E_RNA) where: Base-Base interactions energy: -198.311 where: short stacking energy: -83.465 Base-Backbone interact. energy: -0.136 local terms energy: -98.558173 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -125.485911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.485911 (E_RNA) where: Base-Base interactions energy: -44.426 where: short stacking energy: -40.764 Base-Backbone interact. energy: -0.191 local terms energy: -80.868499 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -6.428 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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -110.278911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.278911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.278911 (E_RNA) where: Base-Base interactions energy: -43.205 where: short stacking energy: -41.842 Base-Backbone interact. energy: 0.573 local terms energy: -67.647066 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -98.066704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.066704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.066704 (E_RNA) where: Base-Base interactions energy: -28.618 where: short stacking energy: -23.277 Base-Backbone interact. energy: -0.866 local terms energy: -68.583276 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -388.575272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.575272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.575272 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -115.732 Base-Backbone interact. energy: 0.334 local terms energy: -121.377702 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -389.569174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.569174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.569174 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.518 local terms energy: -126.546298 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -381.809511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.809511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809511 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.006 local terms energy: -126.040164 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.237 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: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -336.882332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.882332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.882332 (E_RNA) where: Base-Base interactions energy: -234.477 where: short stacking energy: -95.542 Base-Backbone interact. energy: -0.142 local terms energy: -102.263227 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -360.977245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.977245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.977245 (E_RNA) where: Base-Base interactions energy: -242.772 where: short stacking energy: -105.854 Base-Backbone interact. energy: -0.061 local terms energy: -118.144339 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -287.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.129166 (E_RNA) where: Base-Base interactions energy: -200.059 where: short stacking energy: -87.239 Base-Backbone interact. energy: 0.575 local terms energy: -87.645295 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -19.837 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: 108 Temperature: 1.200000 Total energy: -294.166271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166271 (E_RNA) where: Base-Base interactions energy: -203.530 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.699 local terms energy: -89.937456 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -19.736 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -162.676707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.676707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.676707 (E_RNA) where: Base-Base interactions energy: -88.196 where: short stacking energy: -47.463 Base-Backbone interact. energy: -0.346 local terms energy: -74.134944 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -5.077 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: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -105.511034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.511034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.511034 (E_RNA) where: Base-Base interactions energy: -37.588 where: short stacking energy: -22.037 Base-Backbone interact. energy: 1.105 local terms energy: -69.028099 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: 3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -109.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.046670 (E_RNA) where: Base-Base interactions energy: -41.504 where: short stacking energy: -37.097 Base-Backbone interact. energy: -0.178 local terms energy: -67.364123 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -389.570229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.570229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570229 (E_RNA) where: Base-Base interactions energy: -267.775 where: short stacking energy: -124.949 Base-Backbone interact. energy: 1.357 local terms energy: -123.152424 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -389.257276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.257276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.257276 (E_RNA) where: Base-Base interactions energy: -262.192 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.460 local terms energy: -126.604669 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.608 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -375.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.358959 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.293 local terms energy: -120.443954 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -366.241404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.241404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.241404 (E_RNA) where: Base-Base interactions energy: -248.287 where: short stacking energy: -112.071 Base-Backbone interact. energy: -0.081 local terms energy: -117.873132 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -333.992736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.992736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.992736 (E_RNA) where: Base-Base interactions energy: -225.882 where: short stacking energy: -92.112 Base-Backbone interact. energy: -0.692 local terms energy: -107.418684 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -304.175789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.175789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175789 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -82.391 Base-Backbone interact. energy: -0.181 local terms energy: -99.298274 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -311.576880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.576880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.576880 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -88.447 Base-Backbone interact. energy: 0.078 local terms energy: -98.008513 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -15.508 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: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -124.308626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.308626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.308626 (E_RNA) where: Base-Base interactions energy: -47.693 where: short stacking energy: -45.705 Base-Backbone interact. energy: -0.434 local terms energy: -76.181593 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -11.409 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: 109 Temperature: 1.300000 Total energy: -138.694002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.694002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.694002 (E_RNA) where: Base-Base interactions energy: -77.655 where: short stacking energy: -40.252 Base-Backbone interact. energy: 0.489 local terms energy: -61.528162 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -101.218469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.218469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.218469 (E_RNA) where: Base-Base interactions energy: -40.936 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.530 local terms energy: -59.752521 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -396.153830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.153830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.153830 (E_RNA) where: Base-Base interactions energy: -269.457 where: short stacking energy: -115.923 Base-Backbone interact. energy: -0.593 local terms energy: -126.103384 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.152 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -387.471898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.471898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471898 (E_RNA) where: Base-Base interactions energy: -265.389 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.611 local terms energy: -121.472181 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -375.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.952617 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.411 local terms energy: -126.941617 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -371.530304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.530304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.530304 (E_RNA) where: Base-Base interactions energy: -251.301 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.100 local terms energy: -120.128959 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -335.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.162903 (E_RNA) where: Base-Base interactions energy: -235.324 where: short stacking energy: -100.883 Base-Backbone interact. energy: -0.719 local terms energy: -99.119262 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.056 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: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -307.693061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693061 (E_RNA) where: Base-Base interactions energy: -216.182 where: short stacking energy: -90.416 Base-Backbone interact. energy: -0.226 local terms energy: -91.284407 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -257.640065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.640065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.640065 (E_RNA) where: Base-Base interactions energy: -169.183 where: short stacking energy: -76.073 Base-Backbone interact. energy: -0.057 local terms energy: -88.399150 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -2.804 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -123.310224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.310224 (E_RNA) where: Base-Base interactions energy: -45.107 where: short stacking energy: -36.661 Base-Backbone interact. energy: -0.720 local terms energy: -77.483274 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -8.909 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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -113.553224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.553224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.553224 (E_RNA) where: Base-Base interactions energy: -43.902 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.801 local terms energy: -68.850440 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -7.943 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -121.414066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.414066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.414066 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -42.071 Base-Backbone interact. energy: -0.433 local terms energy: -63.570669 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -391.896511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.896511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.896511 (E_RNA) where: Base-Base interactions energy: -263.268 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.000 local terms energy: -128.628727 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -398.158241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.158241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.158241 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -111.263 Base-Backbone interact. energy: -1.561 local terms energy: -139.732240 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.541 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: 111 Temperature: 1.000000 Total energy: -389.786866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.786866 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.437 local terms energy: -127.722803 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -37.215 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -368.111880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.111880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.111880 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.013 local terms energy: -107.821824 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.770 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -322.121606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.121606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.121606 (E_RNA) where: Base-Base interactions energy: -223.556 where: short stacking energy: -97.592 Base-Backbone interact. energy: -0.526 local terms energy: -98.039900 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -26.455 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -259.811626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.811626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.811626 (E_RNA) where: Base-Base interactions energy: -151.742 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.192 local terms energy: -107.878140 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -294.323376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.323376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.323376 (E_RNA) where: Base-Base interactions energy: -203.230 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.197 local terms energy: -90.895849 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -120.183687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.183687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.183687 (E_RNA) where: Base-Base interactions energy: -42.155 where: short stacking energy: -28.741 Base-Backbone interact. energy: -1.524 local terms energy: -76.505170 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -114.661728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.661728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.661728 (E_RNA) where: Base-Base interactions energy: -45.480 where: short stacking energy: -27.452 Base-Backbone interact. energy: -0.482 local terms energy: -68.700154 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -129.332561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.332561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.332561 (E_RNA) where: Base-Base interactions energy: -51.633 where: short stacking energy: -40.756 Base-Backbone interact. energy: 0.033 local terms energy: -77.732185 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -392.564205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.564205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.564205 (E_RNA) where: Base-Base interactions energy: -265.894 where: short stacking energy: -123.170 Base-Backbone interact. energy: -0.090 local terms energy: -126.580521 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -391.682705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682705 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.235 local terms energy: -122.346787 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.806 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: 112 Temperature: 1.000000 Total energy: -381.750095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.750095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.750095 (E_RNA) where: Base-Base interactions energy: -255.144 where: short stacking energy: -113.362 Base-Backbone interact. energy: -0.093 local terms energy: -126.513094 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -368.658803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.658803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658803 (E_RNA) where: Base-Base interactions energy: -250.427 where: short stacking energy: -113.481 Base-Backbone interact. energy: -1.097 local terms energy: -117.134557 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -316.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.001004 (E_RNA) where: Base-Base interactions energy: -211.159 where: short stacking energy: -85.881 Base-Backbone interact. energy: -0.122 local terms energy: -104.720413 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -314.511582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.511582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.511582 (E_RNA) where: Base-Base interactions energy: -215.460 where: short stacking energy: -103.423 Base-Backbone interact. energy: -0.564 local terms energy: -98.487141 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -280.347251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.347251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.347251 (E_RNA) where: Base-Base interactions energy: -196.430 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.384 local terms energy: -83.533284 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -19.488 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: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -135.266755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.266755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.266755 (E_RNA) where: Base-Base interactions energy: -66.943 where: short stacking energy: -47.325 Base-Backbone interact. energy: 1.965 local terms energy: -70.289143 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -11.728 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: 112 Temperature: 1.300000 Total energy: -116.091371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.091371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.091371 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.345 local terms energy: -66.833526 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -107.138267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.138267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.138267 (E_RNA) where: Base-Base interactions energy: -42.302 where: short stacking energy: -43.748 Base-Backbone interact. energy: 0.387 local terms energy: -65.223113 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -390.431100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.431100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.431100 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -126.067 Base-Backbone interact. energy: -2.215 local terms energy: -124.827721 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -391.144740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.144740 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -122.100 Base-Backbone interact. energy: -1.235 local terms energy: -125.653485 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -384.642657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.642657 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.066 local terms energy: -116.420864 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -365.149106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.149106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.149106 (E_RNA) where: Base-Base interactions energy: -253.755 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.103 local terms energy: -111.291164 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -346.704037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.704037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.704037 (E_RNA) where: Base-Base interactions energy: -243.202 where: short stacking energy: -95.404 Base-Backbone interact. energy: -0.136 local terms energy: -103.365898 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -283.872375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.872375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.872375 (E_RNA) where: Base-Base interactions energy: -182.023 where: short stacking energy: -75.195 Base-Backbone interact. energy: -0.239 local terms energy: -101.610565 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -314.804649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.804649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.804649 (E_RNA) where: Base-Base interactions energy: -200.954 where: short stacking energy: -87.436 Base-Backbone interact. energy: -0.237 local terms energy: -113.613219 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -111.163149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.163149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.163149 (E_RNA) where: Base-Base interactions energy: -38.667 where: short stacking energy: -23.889 Base-Backbone interact. energy: 1.634 local terms energy: -74.129466 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -1.637 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: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -145.772331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.772331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.772331 (E_RNA) where: Base-Base interactions energy: -79.191 where: short stacking energy: -40.092 Base-Backbone interact. energy: -1.004 local terms energy: -65.577772 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -6.731 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: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -126.084842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.084842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.084842 (E_RNA) where: Base-Base interactions energy: -47.355 where: short stacking energy: -47.355 Base-Backbone interact. energy: 0.529 local terms energy: -79.258695 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -5.853 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -400.796824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.796824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.796824 (E_RNA) where: Base-Base interactions energy: -268.240 where: short stacking energy: -121.463 Base-Backbone interact. energy: -2.318 local terms energy: -130.238497 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -384.407694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.407694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.407694 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -116.940 Base-Backbone interact. energy: -1.493 local terms energy: -123.235695 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -18.055 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -377.841143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.841143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.841143 (E_RNA) where: Base-Base interactions energy: -252.421 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.235 local terms energy: -125.184775 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -380.011425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.011425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.011425 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -119.490 Base-Backbone interact. energy: 2.929 local terms energy: -121.532882 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -14.668 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: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -340.823678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.823678 (E_RNA) where: Base-Base interactions energy: -224.970 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.195 local terms energy: -115.658608 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -29.326 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -312.367146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.367146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.367146 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -88.269 Base-Backbone interact. energy: -0.329 local terms energy: -103.200700 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -293.609096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.609096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609096 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -73.558 Base-Backbone interact. energy: 1.165 local terms energy: -103.858729 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -131.009557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.009557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.009557 (E_RNA) where: Base-Base interactions energy: -54.363 where: short stacking energy: -48.868 Base-Backbone interact. energy: 0.212 local terms energy: -76.858530 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -15.883 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -180.160522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.160522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.160522 (E_RNA) where: Base-Base interactions energy: -83.165 where: short stacking energy: -42.749 Base-Backbone interact. energy: -0.130 local terms energy: -96.865388 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -104.165283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.165283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.165283 (E_RNA) where: Base-Base interactions energy: -35.505 where: short stacking energy: -29.050 Base-Backbone interact. energy: -1.807 local terms energy: -66.853400 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -393.897830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.897830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.897830 (E_RNA) where: Base-Base interactions energy: -265.607 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.247 local terms energy: -128.044590 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -380.352535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.352535 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -118.612 Base-Backbone interact. energy: 0.049 local terms energy: -126.863533 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -372.536812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536812 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -113.903 Base-Backbone interact. energy: -0.023 local terms energy: -124.237093 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.196 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -371.148197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.148197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.148197 (E_RNA) where: Base-Base interactions energy: -247.780 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.155 local terms energy: -123.213106 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -328.665270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665270 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -85.057 Base-Backbone interact. energy: 1.295 local terms energy: -102.826176 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -270.549334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.549334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.549334 (E_RNA) where: Base-Base interactions energy: -173.118 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.125 local terms energy: -97.306996 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -268.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.914167 (E_RNA) where: Base-Base interactions energy: -176.384 where: short stacking energy: -69.027 Base-Backbone interact. energy: -0.967 local terms energy: -91.563396 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -9.852 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -17.203 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -191.745262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.745262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.745262 (E_RNA) where: Base-Base interactions energy: -108.077 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.861 local terms energy: -82.806913 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -115.750448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.750448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.750448 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.305 local terms energy: -62.698266 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -108.531319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.531319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.531319 (E_RNA) where: Base-Base interactions energy: -39.373 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.279 local terms energy: -68.879075 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -400.271950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.271950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.271950 (E_RNA) where: Base-Base interactions energy: -269.061 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.514 local terms energy: -130.696203 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -389.070723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.070723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.070723 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.357 local terms energy: -128.397958 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -389.096225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.096225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.096225 (E_RNA) where: Base-Base interactions energy: -263.411 where: short stacking energy: -121.307 Base-Backbone interact. energy: -0.634 local terms energy: -125.050780 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.620 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: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -382.140412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.140412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.140412 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -122.946 Base-Backbone interact. energy: -0.809 local terms energy: -123.475865 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -322.373309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.373309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.373309 (E_RNA) where: Base-Base interactions energy: -220.564 where: short stacking energy: -93.711 Base-Backbone interact. energy: -0.096 local terms energy: -101.713596 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -321.306124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.306124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.306124 (E_RNA) where: Base-Base interactions energy: -201.207 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.004 local terms energy: -120.095055 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -279.650345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.650345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.650345 (E_RNA) where: Base-Base interactions energy: -188.580 where: short stacking energy: -78.033 Base-Backbone interact. energy: -0.238 local terms energy: -90.831868 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -19.458 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: 116 Temperature: 1.250000 Total energy: -190.448328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.448328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.448328 (E_RNA) where: Base-Base interactions energy: -107.137 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.808 local terms energy: -82.503794 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -113.164171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.164171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.164171 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.260 local terms energy: -73.641474 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -110.998386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.998386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.998386 (E_RNA) where: Base-Base interactions energy: -39.348 where: short stacking energy: -29.301 Base-Backbone interact. energy: -0.101 local terms energy: -71.550127 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -392.937707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937707 (E_RNA) where: Base-Base interactions energy: -273.254 where: short stacking energy: -128.211 Base-Backbone interact. energy: 0.914 local terms energy: -120.597190 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -38.610 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -392.134226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.134226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.134226 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.004 local terms energy: -116.866732 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -370.723462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.723462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.723462 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -112.683 Base-Backbone interact. energy: -0.004 local terms energy: -116.208619 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -31.916 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: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -365.814342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814342 (E_RNA) where: Base-Base interactions energy: -256.175 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.318 local terms energy: -109.322019 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -32.265 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -324.860263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.860263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860263 (E_RNA) where: Base-Base interactions energy: -211.980 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.175 local terms energy: -112.705295 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -12.476 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -289.587347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.587347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.587347 (E_RNA) where: Base-Base interactions energy: -189.359 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.339 local terms energy: -99.889913 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -258.529696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.529696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529696 (E_RNA) where: Base-Base interactions energy: -177.757 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.146 local terms energy: -80.627163 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -15.247 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -196.649732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.649732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649732 (E_RNA) where: Base-Base interactions energy: -114.114 where: short stacking energy: -59.160 Base-Backbone interact. energy: -0.559 local terms energy: -81.977169 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -11.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -115.715534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.715534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.715534 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.495 local terms energy: -76.037293 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -3.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -116.467324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.467324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.467324 (E_RNA) where: Base-Base interactions energy: -45.310 where: short stacking energy: -45.310 Base-Backbone interact. energy: -1.237 local terms energy: -69.920949 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -393.165235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.165235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.165235 (E_RNA) where: Base-Base interactions energy: -274.859 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.730 local terms energy: -117.575940 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -372.290747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.290747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290747 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.382 local terms energy: -116.452459 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -373.796921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.796921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.796921 (E_RNA) where: Base-Base interactions energy: -253.226 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.112 local terms energy: -120.459320 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -35.166 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -362.615714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.615714 (E_RNA) where: Base-Base interactions energy: -243.086 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.012 local terms energy: -119.517749 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -34.437 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: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -293.890647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.890647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.890647 (E_RNA) where: Base-Base interactions energy: -183.870 where: short stacking energy: -84.108 Base-Backbone interact. energy: -0.835 local terms energy: -109.185357 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -22.240 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: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -306.251675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.251675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.251675 (E_RNA) where: Base-Base interactions energy: -212.946 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.228 local terms energy: -93.077068 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -283.742224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.742224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.742224 (E_RNA) where: Base-Base interactions energy: -178.848 where: short stacking energy: -75.342 Base-Backbone interact. energy: -1.178 local terms energy: -103.716822 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -174.422502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.422502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.422502 (E_RNA) where: Base-Base interactions energy: -98.161 where: short stacking energy: -54.752 Base-Backbone interact. energy: -0.486 local terms energy: -75.776012 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -128.633112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.633112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.633112 (E_RNA) where: Base-Base interactions energy: -52.750 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.217 local terms energy: -75.666064 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -5.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -104.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.691894 (E_RNA) where: Base-Base interactions energy: -37.251 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.175 local terms energy: -67.265294 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -3.501 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -378.767001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.767001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767001 (E_RNA) where: Base-Base interactions energy: -256.497 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.703 local terms energy: -121.567090 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.062 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -388.456858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.456858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.456858 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.413 local terms energy: -122.816076 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.389 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -371.806720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.806720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.806720 (E_RNA) where: Base-Base interactions energy: -245.056 where: short stacking energy: -112.550 Base-Backbone interact. energy: 0.210 local terms energy: -126.960216 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -309.133545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.133545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.133545 (E_RNA) where: Base-Base interactions energy: -198.342 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.170 local terms energy: -110.622060 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -22.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -366.468621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.468621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.468621 (E_RNA) where: Base-Base interactions energy: -256.852 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.025 local terms energy: -109.592217 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -292.668143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.668143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.668143 (E_RNA) where: Base-Base interactions energy: -198.980 where: short stacking energy: -70.349 Base-Backbone interact. energy: -0.254 local terms energy: -93.434827 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -311.719366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.719366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.719366 (E_RNA) where: Base-Base interactions energy: -215.031 where: short stacking energy: -84.952 Base-Backbone interact. energy: 1.118 local terms energy: -97.806509 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -26.001 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -124.753329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.753329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.753329 (E_RNA) where: Base-Base interactions energy: -38.490 where: short stacking energy: -33.919 Base-Backbone interact. energy: -0.283 local terms energy: -85.981072 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -168.351645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.351645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.351645 (E_RNA) where: Base-Base interactions energy: -101.406 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.754 local terms energy: -66.191133 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -112.933251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.933251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.933251 (E_RNA) where: Base-Base interactions energy: -39.192 where: short stacking energy: -27.189 Base-Backbone interact. energy: 0.496 local terms energy: -74.236836 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -5.256 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.261531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.261531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.261531 (E_RNA) where: Base-Base interactions energy: -265.016 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.007 local terms energy: -124.239001 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -381.330865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.330865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.330865 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.001 local terms energy: -120.393610 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -380.565058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.565058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.565058 (E_RNA) where: Base-Base interactions energy: -266.910 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.004 local terms energy: -113.651081 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -302.591611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.591611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.591611 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -87.641 Base-Backbone interact. energy: -0.296 local terms energy: -98.945470 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -360.267874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.267874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.267874 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.135 local terms energy: -123.078902 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -31.912 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -276.654408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.654408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.654408 (E_RNA) where: Base-Base interactions energy: -184.741 where: short stacking energy: -74.035 Base-Backbone interact. energy: 1.435 local terms energy: -93.348496 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.821 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -323.852445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.852445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.852445 (E_RNA) where: Base-Base interactions energy: -213.552 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.214 local terms energy: -110.085800 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -117.469035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.469035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.469035 (E_RNA) where: Base-Base interactions energy: -42.520 where: short stacking energy: -28.167 Base-Backbone interact. energy: 0.026 local terms energy: -74.974931 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -2.332 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: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -208.252065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.252065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.252065 (E_RNA) where: Base-Base interactions energy: -126.563 where: short stacking energy: -61.575 Base-Backbone interact. energy: -0.478 local terms energy: -81.211431 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -115.428378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.428378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.428378 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -37.394 Base-Backbone interact. energy: -0.291 local terms energy: -69.074124 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -395.189214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.189214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.189214 (E_RNA) where: Base-Base interactions energy: -264.458 where: short stacking energy: -122.184 Base-Backbone interact. energy: -1.127 local terms energy: -129.604439 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -18.046 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: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.888050 (E_RNA) where: Base-Base interactions energy: -259.249 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.058 local terms energy: -128.581591 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -377.088145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.088145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.088145 (E_RNA) where: Base-Base interactions energy: -257.868 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.685 local terms energy: -118.535140 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -34.951 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -371.865894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.865894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.865894 (E_RNA) where: Base-Base interactions energy: -249.232 where: short stacking energy: -107.501 Base-Backbone interact. energy: -1.054 local terms energy: -121.579738 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -303.676078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.676078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.676078 (E_RNA) where: Base-Base interactions energy: -195.330 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.020 local terms energy: -108.326821 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -321.109963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.109963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.109963 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -81.635 Base-Backbone interact. energy: -0.006 local terms energy: -102.230889 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -275.464945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.464945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.464945 (E_RNA) where: Base-Base interactions energy: -181.477 where: short stacking energy: -79.705 Base-Backbone interact. energy: 0.648 local terms energy: -94.635314 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -224.229427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.229427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.229427 (E_RNA) where: Base-Base interactions energy: -132.207 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.121 local terms energy: -91.901465 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -111.545941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.545941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.545941 (E_RNA) where: Base-Base interactions energy: -36.439 where: short stacking energy: -23.403 Base-Backbone interact. energy: 0.403 local terms energy: -75.510374 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.043 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -99.993795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.993795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.993795 (E_RNA) where: Base-Base interactions energy: -35.155 where: short stacking energy: -32.813 Base-Backbone interact. energy: -0.386 local terms energy: -64.453055 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -394.806173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.806173 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -120.865 Base-Backbone interact. energy: -0.002 local terms energy: -128.180319 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -387.802829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.802829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.802829 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.634 local terms energy: -121.949974 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -373.694825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.694825 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -110.818 Base-Backbone interact. energy: -0.575 local terms energy: -125.129378 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -18.825 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: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -364.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.595679 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.006 local terms energy: -118.389389 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -332.893246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.893246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.893246 (E_RNA) where: Base-Base interactions energy: -228.035 where: short stacking energy: -94.783 Base-Backbone interact. energy: -0.031 local terms energy: -104.827751 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -305.661511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.661511 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.123 local terms energy: -98.751151 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -271.416464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.416464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.416464 (E_RNA) where: Base-Base interactions energy: -183.456 where: short stacking energy: -75.554 Base-Backbone interact. energy: -0.685 local terms energy: -87.275137 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -13.732 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -212.965145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.965145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.965145 (E_RNA) where: Base-Base interactions energy: -133.313 where: short stacking energy: -54.349 Base-Backbone interact. energy: -0.189 local terms energy: -79.462620 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -115.594049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.594049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.594049 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -36.505 Base-Backbone interact. energy: 0.231 local terms energy: -79.320516 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -116.337724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.337724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.337724 (E_RNA) where: Base-Base interactions energy: -35.045 where: short stacking energy: -35.045 Base-Backbone interact. energy: -0.138 local terms energy: -81.155433 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -5.671 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: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -387.274319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.274319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.274319 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.600 local terms energy: -127.228029 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -386.259456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259456 (E_RNA) where: Base-Base interactions energy: -266.343 where: short stacking energy: -115.083 Base-Backbone interact. energy: 0.722 local terms energy: -120.638713 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -17.534 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -369.301846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.301846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.301846 (E_RNA) where: Base-Base interactions energy: -247.112 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.063 local terms energy: -122.126868 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -368.072061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.072061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.072061 (E_RNA) where: Base-Base interactions energy: -255.940 where: short stacking energy: -119.308 Base-Backbone interact. energy: 0.168 local terms energy: -112.300193 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -34.335 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -340.093930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.093930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.093930 (E_RNA) where: Base-Base interactions energy: -229.919 where: short stacking energy: -98.222 Base-Backbone interact. energy: -0.076 local terms energy: -110.099368 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -310.608799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.608799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.608799 (E_RNA) where: Base-Base interactions energy: -205.693 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.502 local terms energy: -104.413523 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -294.974387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.974387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.974387 (E_RNA) where: Base-Base interactions energy: -187.178 where: short stacking energy: -76.528 Base-Backbone interact. energy: -1.091 local terms energy: -106.705958 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -224.491220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.491220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.491220 (E_RNA) where: Base-Base interactions energy: -137.785 where: short stacking energy: -68.875 Base-Backbone interact. energy: 0.054 local terms energy: -86.760297 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -16.394 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: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -131.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.950238 (E_RNA) where: Base-Base interactions energy: -65.373 where: short stacking energy: -38.978 Base-Backbone interact. energy: 0.007 local terms energy: -66.583779 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -4.060 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: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -102.236632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.236632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.236632 (E_RNA) where: Base-Base interactions energy: -37.168 where: short stacking energy: -28.148 Base-Backbone interact. energy: 2.605 local terms energy: -67.673132 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -0.591 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -393.458373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.458373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.458373 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.315 local terms energy: -128.863577 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.220 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -388.567348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.567348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.567348 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -124.614 Base-Backbone interact. energy: -0.016 local terms energy: -125.261522 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -382.920020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.920020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.920020 (E_RNA) where: Base-Base interactions energy: -251.886 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.070 local terms energy: -130.963841 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -375.666880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.666880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.666880 (E_RNA) where: Base-Base interactions energy: -254.456 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.002 local terms energy: -121.209236 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -300.366458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.366458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.366458 (E_RNA) where: Base-Base interactions energy: -201.985 where: short stacking energy: -75.998 Base-Backbone interact. energy: -1.083 local terms energy: -97.298741 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -20.620 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -330.320932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.320932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.320932 (E_RNA) where: Base-Base interactions energy: -225.132 where: short stacking energy: -93.802 Base-Backbone interact. energy: 0.498 local terms energy: -105.686802 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -27.881 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -294.095032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.095032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.095032 (E_RNA) where: Base-Base interactions energy: -195.262 where: short stacking energy: -86.846 Base-Backbone interact. energy: 1.154 local terms energy: -99.986890 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -23.057 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -229.226442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.226442 (E_RNA) where: Base-Base interactions energy: -134.450 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.234 local terms energy: -94.542386 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -11.624 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: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -111.801689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.801689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.801689 (E_RNA) where: Base-Base interactions energy: -41.818 where: short stacking energy: -35.655 Base-Backbone interact. energy: -0.827 local terms energy: -69.156723 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: 4.440 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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -107.794293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.794293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.794293 (E_RNA) where: Base-Base interactions energy: -45.514 where: short stacking energy: -40.886 Base-Backbone interact. energy: 2.149 local terms energy: -64.429047 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -4.324 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -393.481343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.481343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.481343 (E_RNA) where: Base-Base interactions energy: -262.843 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.199 local terms energy: -130.438680 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -19.214 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: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -380.624301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.624301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.624301 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.281 local terms energy: -125.463619 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -364.372677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.372677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.372677 (E_RNA) where: Base-Base interactions energy: -241.638 where: short stacking energy: -109.373 Base-Backbone interact. energy: -0.631 local terms energy: -122.104149 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -18.763 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: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -359.255393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255393 (E_RNA) where: Base-Base interactions energy: -247.082 where: short stacking energy: -115.650 Base-Backbone interact. energy: -0.281 local terms energy: -111.892172 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -34.100 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -327.811982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.811982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811982 (E_RNA) where: Base-Base interactions energy: -221.537 where: short stacking energy: -96.436 Base-Backbone interact. energy: -0.022 local terms energy: -106.252313 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -330.791888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.791888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.791888 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -85.255 Base-Backbone interact. energy: -0.170 local terms energy: -106.805315 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -12.395 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -281.218374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.218374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.218374 (E_RNA) where: Base-Base interactions energy: -186.477 where: short stacking energy: -83.861 Base-Backbone interact. energy: -0.006 local terms energy: -94.736119 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -225.198778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.198778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.198778 (E_RNA) where: Base-Base interactions energy: -143.609 where: short stacking energy: -71.929 Base-Backbone interact. energy: -0.155 local terms energy: -81.434675 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -112.174390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.174390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.174390 (E_RNA) where: Base-Base interactions energy: -50.812 where: short stacking energy: -39.205 Base-Backbone interact. energy: 0.525 local terms energy: -61.887239 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -9.979 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: 125 Temperature: 1.350000 Total energy: -126.973925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.973925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.973925 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -32.912 Base-Backbone interact. energy: 0.343 local terms energy: -62.961665 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: 3.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -383.908338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.908338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.908338 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.005 local terms energy: -122.866284 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -389.703440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703440 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.080 local terms energy: -129.038713 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -38.128 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: 126 Temperature: 1.000000 Total energy: -368.791635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.791635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.791635 (E_RNA) where: Base-Base interactions energy: -248.302 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.013 local terms energy: -120.476992 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -372.483708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.483708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.483708 (E_RNA) where: Base-Base interactions energy: -246.484 where: short stacking energy: -107.710 Base-Backbone interact. energy: -0.672 local terms energy: -125.327794 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -321.912503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.912503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912503 (E_RNA) where: Base-Base interactions energy: -216.646 where: short stacking energy: -81.972 Base-Backbone interact. energy: -1.255 local terms energy: -104.012193 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -27.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -328.736472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.736472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.736472 (E_RNA) where: Base-Base interactions energy: -225.834 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.202 local terms energy: -102.700878 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -269.621543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.621543 (E_RNA) where: Base-Base interactions energy: -180.194 where: short stacking energy: -69.226 Base-Backbone interact. energy: -1.772 local terms energy: -87.655408 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -20.345 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -232.050295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.050295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.050295 (E_RNA) where: Base-Base interactions energy: -141.139 where: short stacking energy: -67.231 Base-Backbone interact. energy: -0.127 local terms energy: -90.783690 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -103.418067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.418067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.418067 (E_RNA) where: Base-Base interactions energy: -43.802 where: short stacking energy: -38.632 Base-Backbone interact. energy: 1.244 local terms energy: -60.859860 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.901 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: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -126.664362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.664362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.664362 (E_RNA) where: Base-Base interactions energy: -61.834 where: short stacking energy: -20.429 Base-Backbone interact. energy: -0.848 local terms energy: -63.982784 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: 1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -394.169724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.169724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.169724 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -121.183 Base-Backbone interact. energy: -0.004 local terms energy: -125.421383 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -385.369605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.369605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369605 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.068 local terms energy: -122.409259 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.177 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -375.662498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.662498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.662498 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.129 local terms energy: -113.584949 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.898 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -383.286415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.286415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.286415 (E_RNA) where: Base-Base interactions energy: -258.394 where: short stacking energy: -117.192 Base-Backbone interact. energy: -0.042 local terms energy: -124.849963 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.291 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -291.388386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.388386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.388386 (E_RNA) where: Base-Base interactions energy: -196.122 where: short stacking energy: -79.993 Base-Backbone interact. energy: -0.158 local terms energy: -95.108383 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -22.316 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -342.317846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.317846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.317846 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -94.679 Base-Backbone interact. energy: -0.059 local terms energy: -107.735107 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -16.541 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -286.826268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.826268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.826268 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -74.961 Base-Backbone interact. energy: 1.726 local terms energy: -110.217226 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -187.323297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.323297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.323297 (E_RNA) where: Base-Base interactions energy: -97.931 where: short stacking energy: -47.765 Base-Backbone interact. energy: -0.349 local terms energy: -89.043397 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -115.928336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.928336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.928336 (E_RNA) where: Base-Base interactions energy: -37.035 where: short stacking energy: -31.653 Base-Backbone interact. energy: 0.867 local terms energy: -79.759777 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -112.970639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.970639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.970639 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -33.001 Base-Backbone interact. energy: 3.725 local terms energy: -62.764966 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -396.000933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.000933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.000933 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.307 local terms energy: -124.424000 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -390.505405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.505405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.505405 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -121.911 Base-Backbone interact. energy: -0.185 local terms energy: -123.304763 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -38.447 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -375.059682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059682 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.416 local terms energy: -116.128395 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -365.653099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.653099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.653099 (E_RNA) where: Base-Base interactions energy: -247.157 where: short stacking energy: -110.474 Base-Backbone interact. energy: -0.195 local terms energy: -118.301075 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -31.114 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: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -337.341635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.341635 (E_RNA) where: Base-Base interactions energy: -234.188 where: short stacking energy: -94.613 Base-Backbone interact. energy: 0.304 local terms energy: -103.456913 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -29.574 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: 128 Temperature: 1.150000 Total energy: -291.471266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.471266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.471266 (E_RNA) where: Base-Base interactions energy: -193.764 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.227 local terms energy: -97.479958 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -317.992176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.992176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.992176 (E_RNA) where: Base-Base interactions energy: -206.806 where: short stacking energy: -89.991 Base-Backbone interact. energy: -1.355 local terms energy: -109.830940 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -259.071025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.071025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.071025 (E_RNA) where: Base-Base interactions energy: -173.563 where: short stacking energy: -62.286 Base-Backbone interact. energy: -0.231 local terms energy: -85.277403 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -125.306827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.306827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.306827 (E_RNA) where: Base-Base interactions energy: -44.444 where: short stacking energy: -40.507 Base-Backbone interact. energy: -0.577 local terms energy: -80.285442 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -108.498040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.498040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.498040 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -30.665 Base-Backbone interact. energy: -0.159 local terms energy: -73.174210 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -0.677 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: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -394.729727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.729727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729727 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -121.874 Base-Backbone interact. energy: -1.089 local terms energy: -132.196606 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -377.737779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.737779 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.425 local terms energy: -113.965034 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -371.675850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.675850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.675850 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -99.713 Base-Backbone interact. energy: -0.011 local terms energy: -127.003947 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -343.761159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.761159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761159 (E_RNA) where: Base-Base interactions energy: -236.286 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.793 local terms energy: -106.682119 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -357.190938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.190938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.190938 (E_RNA) where: Base-Base interactions energy: -246.072 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.002 local terms energy: -111.117007 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -305.515201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.515201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.515201 (E_RNA) where: Base-Base interactions energy: -204.262 where: short stacking energy: -85.092 Base-Backbone interact. energy: -0.081 local terms energy: -101.171634 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -24.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -260.966286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.966286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.966286 (E_RNA) where: Base-Base interactions energy: -157.933 where: short stacking energy: -64.066 Base-Backbone interact. energy: -1.126 local terms energy: -101.907627 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -18.621 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: 129 Temperature: 1.250000 Total energy: -261.916490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.916490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.916490 (E_RNA) where: Base-Base interactions energy: -172.126 where: short stacking energy: -68.847 Base-Backbone interact. energy: 2.197 local terms energy: -91.986921 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -113.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.851365 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.379 local terms energy: -80.054298 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -122.571531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.571531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.571531 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.588 local terms energy: -58.668299 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -386.453286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453286 (E_RNA) where: Base-Base interactions energy: -260.909 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.032 local terms energy: -125.512685 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -17.819 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: 130 Temperature: 0.950000 Total energy: -392.740235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.740235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.740235 (E_RNA) where: Base-Base interactions energy: -267.260 where: short stacking energy: -127.703 Base-Backbone interact. energy: -0.639 local terms energy: -124.841157 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.337 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: 130 Temperature: 1.000000 Total energy: -351.187848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.187848 (E_RNA) where: Base-Base interactions energy: -245.513 where: short stacking energy: -98.092 Base-Backbone interact. energy: -0.594 local terms energy: -105.081025 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -364.882139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.882139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.882139 (E_RNA) where: Base-Base interactions energy: -248.878 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.999 local terms energy: -115.004903 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -356.149499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.149499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.149499 (E_RNA) where: Base-Base interactions energy: -234.217 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.654 local terms energy: -121.278402 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -27.186 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: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -296.797149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.797149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.797149 (E_RNA) where: Base-Base interactions energy: -201.013 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.210 local terms energy: -95.574450 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -230.122477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.122477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.122477 (E_RNA) where: Base-Base interactions energy: -144.899 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.647 local terms energy: -84.576836 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -270.183631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.183631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.183631 (E_RNA) where: Base-Base interactions energy: -183.272 where: short stacking energy: -74.287 Base-Backbone interact. energy: -0.849 local terms energy: -86.063089 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -10.292 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -117.348415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.348415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.348415 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -38.368 Base-Backbone interact. energy: -0.220 local terms energy: -73.535052 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -3.219 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -108.156112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.156112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.156112 (E_RNA) where: Base-Base interactions energy: -36.456 where: short stacking energy: -35.600 Base-Backbone interact. energy: 0.450 local terms energy: -72.150309 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -388.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430976 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -116.428 Base-Backbone interact. energy: -1.132 local terms energy: -125.540200 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.205 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: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -389.172729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.172729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172729 (E_RNA) where: Base-Base interactions energy: -257.771 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.179 local terms energy: -131.222427 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.988 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -358.879474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.879474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.879474 (E_RNA) where: Base-Base interactions energy: -253.497 where: short stacking energy: -103.586 Base-Backbone interact. energy: 0.621 local terms energy: -106.002788 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -367.596311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.596311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.596311 (E_RNA) where: Base-Base interactions energy: -255.440 where: short stacking energy: -118.232 Base-Backbone interact. energy: -0.843 local terms energy: -111.313296 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -363.996211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.996211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.996211 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.692 local terms energy: -117.058231 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -30.955 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -335.157542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.157542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.157542 (E_RNA) where: Base-Base interactions energy: -223.759 where: short stacking energy: -99.693 Base-Backbone interact. energy: 0.361 local terms energy: -111.759586 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -290.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.160550 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -80.432 Base-Backbone interact. energy: 2.243 local terms energy: -102.263812 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -23.209 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: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -289.214726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.214726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.214726 (E_RNA) where: Base-Base interactions energy: -190.679 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.444 local terms energy: -98.091312 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -24.466 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: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -128.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.270263 (E_RNA) where: Base-Base interactions energy: -54.224 where: short stacking energy: -54.224 Base-Backbone interact. energy: -0.260 local terms energy: -73.787000 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -119.417031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.417031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.417031 (E_RNA) where: Base-Base interactions energy: -55.670 where: short stacking energy: -48.421 Base-Backbone interact. energy: 1.176 local terms energy: -64.922743 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -394.144868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.144868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144868 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.570 local terms energy: -130.904671 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -378.607714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.607714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.607714 (E_RNA) where: Base-Base interactions energy: -264.794 where: short stacking energy: -119.228 Base-Backbone interact. energy: -0.001 local terms energy: -113.812429 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -38.311 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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -378.512912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.512912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.512912 (E_RNA) where: Base-Base interactions energy: -254.051 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.616 local terms energy: -123.846088 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.772 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: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -347.958742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.958742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.958742 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -91.089 Base-Backbone interact. energy: -1.459 local terms energy: -116.684282 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -27.305 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -367.431991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.431991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.431991 (E_RNA) where: Base-Base interactions energy: -251.886 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.626 local terms energy: -114.920736 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -316.108413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.108413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.108413 (E_RNA) where: Base-Base interactions energy: -215.896 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.540 local terms energy: -99.673208 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -283.841251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.841251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.841251 (E_RNA) where: Base-Base interactions energy: -190.839 where: short stacking energy: -84.131 Base-Backbone interact. energy: 3.650 local terms energy: -96.652420 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -14.684 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -274.634807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.634807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.634807 (E_RNA) where: Base-Base interactions energy: -187.080 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.456 local terms energy: -87.098240 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -14.671 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -114.324235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.324235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.324235 (E_RNA) where: Base-Base interactions energy: -54.445 where: short stacking energy: -32.453 Base-Backbone interact. energy: -0.240 local terms energy: -59.638460 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -0.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.691183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.691183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.691183 (E_RNA) where: Base-Base interactions energy: -37.722 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.155 local terms energy: -72.814208 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.041 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -395.683795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.683795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.683795 (E_RNA) where: Base-Base interactions energy: -263.143 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.836 local terms energy: -131.704935 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -385.369693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.369693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.369693 (E_RNA) where: Base-Base interactions energy: -268.416 where: short stacking energy: -122.033 Base-Backbone interact. energy: -0.012 local terms energy: -116.941651 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -16.998 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -371.923311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.923311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.923311 (E_RNA) where: Base-Base interactions energy: -252.486 where: short stacking energy: -115.127 Base-Backbone interact. energy: -0.320 local terms energy: -119.117508 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -378.822793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.822793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.822793 (E_RNA) where: Base-Base interactions energy: -260.336 where: short stacking energy: -119.574 Base-Backbone interact. energy: -3.594 local terms energy: -114.893075 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -329.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619402 (E_RNA) where: Base-Base interactions energy: -223.498 where: short stacking energy: -91.211 Base-Backbone interact. energy: -1.872 local terms energy: -104.250203 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -312.163493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.163493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.163493 (E_RNA) where: Base-Base interactions energy: -203.365 where: short stacking energy: -84.680 Base-Backbone interact. energy: 0.566 local terms energy: -109.364559 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -308.080443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.080443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.080443 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.152 local terms energy: -105.847433 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -10.588 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: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -219.493495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.493495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.493495 (E_RNA) where: Base-Base interactions energy: -131.819 where: short stacking energy: -56.973 Base-Backbone interact. energy: -0.058 local terms energy: -87.616328 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -9.703 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: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -133.107073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.107073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.107073 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.468 local terms energy: -69.840198 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -130.343491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.343491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.343491 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -45.313 Base-Backbone interact. energy: -0.130 local terms energy: -84.223321 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -388.143450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.143450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.143450 (E_RNA) where: Base-Base interactions energy: -267.212 where: short stacking energy: -120.876 Base-Backbone interact. energy: -0.902 local terms energy: -120.029362 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -16.637 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: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -391.547016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.547016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547016 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.636 local terms energy: -123.525649 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -374.756107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.756107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.756107 (E_RNA) where: Base-Base interactions energy: -258.537 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.323 local terms energy: -115.896071 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -9.605 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -364.138990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.138990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.138990 (E_RNA) where: Base-Base interactions energy: -247.893 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.926 local terms energy: -115.319889 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -325.012743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.012743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.012743 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -101.624 Base-Backbone interact. energy: -0.502 local terms energy: -107.965752 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -28.497 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: 10 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -318.292075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.292075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.292075 (E_RNA) where: Base-Base interactions energy: -218.679 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.375 local terms energy: -99.237981 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -303.145946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.145946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.145946 (E_RNA) where: Base-Base interactions energy: -212.950 where: short stacking energy: -82.712 Base-Backbone interact. energy: -0.019 local terms energy: -90.176746 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -244.175373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.175373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.175373 (E_RNA) where: Base-Base interactions energy: -161.204 where: short stacking energy: -70.443 Base-Backbone interact. energy: 2.432 local terms energy: -85.403442 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -10.331 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: 134 Temperature: 1.300000 Total energy: -117.737690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.737690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.737690 (E_RNA) where: Base-Base interactions energy: -37.110 where: short stacking energy: -34.581 Base-Backbone interact. energy: -1.017 local terms energy: -79.610375 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -106.816049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816049 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -23.572 Base-Backbone interact. energy: 1.015 local terms energy: -71.719078 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -388.072231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.072231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.072231 (E_RNA) where: Base-Base interactions energy: -270.163 where: short stacking energy: -121.067 Base-Backbone interact. energy: -0.403 local terms energy: -117.506142 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -384.722011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.722011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.722011 (E_RNA) where: Base-Base interactions energy: -256.481 where: short stacking energy: -108.356 Base-Backbone interact. energy: 0.249 local terms energy: -128.490192 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -371.696858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.696858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.696858 (E_RNA) where: Base-Base interactions energy: -248.410 where: short stacking energy: -112.013 Base-Backbone interact. energy: -0.138 local terms energy: -123.149806 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -38.527 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -377.970550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.970550 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.017 local terms energy: -117.988174 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -338.585264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.585264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.585264 (E_RNA) where: Base-Base interactions energy: -228.687 where: short stacking energy: -106.247 Base-Backbone interact. energy: -0.264 local terms energy: -109.634876 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -296.359634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.359634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.359634 (E_RNA) where: Base-Base interactions energy: -199.435 where: short stacking energy: -81.766 Base-Backbone interact. energy: -0.780 local terms energy: -96.144665 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -25.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -222.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.048796 (E_RNA) where: Base-Base interactions energy: -131.941 where: short stacking energy: -57.974 Base-Backbone interact. energy: 0.692 local terms energy: -90.799829 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -10.497 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: 135 Temperature: 1.250000 Total energy: -233.369917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.369917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.369917 (E_RNA) where: Base-Base interactions energy: -143.314 where: short stacking energy: -66.007 Base-Backbone interact. energy: -0.187 local terms energy: -89.868356 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -103.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.449723 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -34.448 Base-Backbone interact. energy: -0.978 local terms energy: -66.589047 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.780 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: 135 Temperature: 1.350000 Total energy: -115.359342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.359342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.359342 (E_RNA) where: Base-Base interactions energy: -52.284 where: short stacking energy: -42.630 Base-Backbone interact. energy: -0.129 local terms energy: -62.946177 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -392.013721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.013721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.013721 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -117.800 Base-Backbone interact. energy: -3.625 local terms energy: -127.247584 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -37.965 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -389.641995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.641995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.641995 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.325 local terms energy: -125.824511 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -16.550 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: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -379.802222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.802222 (E_RNA) where: Base-Base interactions energy: -262.440 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.625 local terms energy: -116.737027 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.638 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: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -374.661192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.661192 (E_RNA) where: Base-Base interactions energy: -258.215 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.012 local terms energy: -116.434007 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -336.994318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.994318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.994318 (E_RNA) where: Base-Base interactions energy: -223.536 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.099 local terms energy: -113.359032 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -325.568247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.568247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.568247 (E_RNA) where: Base-Base interactions energy: -225.639 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.728 local terms energy: -99.201424 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -238.952674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.952674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.952674 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.895 local terms energy: -99.356682 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -13.665 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -203.889122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.889122 (E_RNA) where: Base-Base interactions energy: -131.290 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.109 local terms energy: -72.490561 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -123.928526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.928526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.928526 (E_RNA) where: Base-Base interactions energy: -59.575 where: short stacking energy: -54.715 Base-Backbone interact. energy: 0.216 local terms energy: -64.569709 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -110.885065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.885065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.885065 (E_RNA) where: Base-Base interactions energy: -38.455 where: short stacking energy: -34.301 Base-Backbone interact. energy: -0.457 local terms energy: -71.972923 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -401.812348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.812348 (E_RNA) where: Base-Base interactions energy: -270.156 where: short stacking energy: -126.595 Base-Backbone interact. energy: -1.798 local terms energy: -129.858085 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -388.288724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.288724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.288724 (E_RNA) where: Base-Base interactions energy: -258.385 where: short stacking energy: -121.601 Base-Backbone interact. energy: -1.240 local terms energy: -128.663568 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -389.087742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.087742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087742 (E_RNA) where: Base-Base interactions energy: -261.405 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.193 local terms energy: -127.488967 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -367.190055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.190055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.190055 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -114.728 Base-Backbone interact. energy: 0.357 local terms energy: -110.607723 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -326.556598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.556598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.556598 (E_RNA) where: Base-Base interactions energy: -219.304 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.102 local terms energy: -107.150608 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -31.614 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: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -332.897898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.897898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.897898 (E_RNA) where: Base-Base interactions energy: -240.899 where: short stacking energy: -82.864 Base-Backbone interact. energy: -1.207 local terms energy: -90.792307 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -244.503374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.503374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.503374 (E_RNA) where: Base-Base interactions energy: -151.689 where: short stacking energy: -74.467 Base-Backbone interact. energy: -0.725 local terms energy: -92.089730 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -18.202 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: 137 Temperature: 1.250000 Total energy: -126.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.553900 (E_RNA) where: Base-Base interactions energy: -61.313 where: short stacking energy: -45.600 Base-Backbone interact. energy: 0.247 local terms energy: -65.488022 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -2.906 tors. eta vs tors. theta energy: -5.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -179.083074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.083074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.083074 (E_RNA) where: Base-Base interactions energy: -106.363 where: short stacking energy: -60.473 Base-Backbone interact. energy: -0.178 local terms energy: -72.542548 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -114.871503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.871503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.871503 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -33.478 Base-Backbone interact. energy: -0.094 local terms energy: -75.783662 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -2.039 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: 138 Temperature: 0.900000 Total energy: -397.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.537107 (E_RNA) where: Base-Base interactions energy: -272.757 where: short stacking energy: -114.784 Base-Backbone interact. energy: -0.003 local terms energy: -124.777215 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -386.545631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.545631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.545631 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.492 local terms energy: -126.915601 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -376.629677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.629677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.629677 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.323 local terms energy: -121.353636 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -32.430 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -373.864453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.864453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.864453 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.486 local terms energy: -115.025226 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -14.434 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -307.713899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.713899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.713899 (E_RNA) where: Base-Base interactions energy: -199.452 where: short stacking energy: -91.918 Base-Backbone interact. energy: -0.057 local terms energy: -108.205173 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -26.125 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -320.063702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.063702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.063702 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.051 local terms energy: -97.959417 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -21.059 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: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -246.243366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.243366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.243366 (E_RNA) where: Base-Base interactions energy: -150.216 where: short stacking energy: -61.533 Base-Backbone interact. energy: -0.098 local terms energy: -95.929587 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -121.025258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.025258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.025258 (E_RNA) where: Base-Base interactions energy: -53.399 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.871 local terms energy: -66.755578 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -113.714811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.714811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.714811 (E_RNA) where: Base-Base interactions energy: -37.142 where: short stacking energy: -37.142 Base-Backbone interact. energy: -0.415 local terms energy: -76.156857 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -215.493672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.493672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.493672 (E_RNA) where: Base-Base interactions energy: -141.852 where: short stacking energy: -71.277 Base-Backbone interact. energy: -0.550 local terms energy: -73.091174 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -18.431 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: 139 Temperature: 0.900000 Total energy: -391.350732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350732 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.023 local terms energy: -121.909926 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -377.650411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.650411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.650411 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -106.207 Base-Backbone interact. energy: -0.258 local terms energy: -118.112637 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -370.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.257179 (E_RNA) where: Base-Base interactions energy: -250.899 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.006 local terms energy: -119.352823 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -33.683 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: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -373.777232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.777232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.777232 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.116 local terms energy: -110.116921 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -332.296232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.296232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.296232 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.826 local terms energy: -108.049907 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -32.855 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: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -317.819976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.819976 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.681 local terms energy: -101.333900 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -235.640636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.640636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.640636 (E_RNA) where: Base-Base interactions energy: -154.463 where: short stacking energy: -77.729 Base-Backbone interact. energy: -0.140 local terms energy: -81.037962 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -143.733497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.733497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.733497 (E_RNA) where: Base-Base interactions energy: -69.724 where: short stacking energy: -39.509 Base-Backbone interact. energy: -0.192 local terms energy: -73.817596 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -0.783 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -107.941671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.941671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.941671 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.509 local terms energy: -72.292480 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -2.528 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: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -209.741239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.741239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.741239 (E_RNA) where: Base-Base interactions energy: -126.716 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.392 local terms energy: -82.632805 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -12.054 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -392.159277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.159277 (E_RNA) where: Base-Base interactions energy: -273.785 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.288 local terms energy: -118.086531 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -382.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.509684 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.000 local terms energy: -114.171844 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -387.236804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.236804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.236804 (E_RNA) where: Base-Base interactions energy: -258.111 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.037 local terms energy: -129.089069 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -371.982005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.982005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.982005 (E_RNA) where: Base-Base interactions energy: -248.645 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.400 local terms energy: -122.937362 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -36.956 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -332.286127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.286127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.286127 (E_RNA) where: Base-Base interactions energy: -222.581 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.010 local terms energy: -109.695316 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -317.507830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.507830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.507830 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.067 local terms energy: -110.769091 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -245.581083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.581083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.581083 (E_RNA) where: Base-Base interactions energy: -145.424 where: short stacking energy: -62.903 Base-Backbone interact. energy: -0.918 local terms energy: -99.239303 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -128.778665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778665 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -33.350 Base-Backbone interact. energy: -0.850 local terms energy: -82.207589 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -4.226 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -244.141003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.141003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.141003 (E_RNA) where: Base-Base interactions energy: -165.182 where: short stacking energy: -71.509 Base-Backbone interact. energy: -0.337 local terms energy: -78.621571 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -15.951 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: 140 Temperature: 1.350000 Total energy: -115.774129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.774129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.774129 (E_RNA) where: Base-Base interactions energy: -50.524 where: short stacking energy: -45.161 Base-Backbone interact. energy: -0.421 local terms energy: -64.829409 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -392.346725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.346725 (E_RNA) where: Base-Base interactions energy: -276.798 where: short stacking energy: -124.058 Base-Backbone interact. energy: -1.057 local terms energy: -114.492273 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -390.944888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.944888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.944888 (E_RNA) where: Base-Base interactions energy: -270.059 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.006 local terms energy: -120.880005 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -378.708849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.708849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.708849 (E_RNA) where: Base-Base interactions energy: -266.836 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.049 local terms energy: -111.824297 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -373.419737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.419737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.419737 (E_RNA) where: Base-Base interactions energy: -254.991 where: short stacking energy: -116.956 Base-Backbone interact. energy: 0.630 local terms energy: -119.059059 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.146 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -317.059788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.059788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.059788 (E_RNA) where: Base-Base interactions energy: -201.446 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.076 local terms energy: -115.537973 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -312.879579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.879579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.879579 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -89.624 Base-Backbone interact. energy: -1.489 local terms energy: -106.996708 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -29.145 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: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -236.299479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.299479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.299479 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.004 local terms energy: -93.672324 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -295.734908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.734908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.734908 (E_RNA) where: Base-Base interactions energy: -207.716 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.019 local terms energy: -87.999788 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -118.756764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.756764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.756764 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -38.827 Base-Backbone interact. energy: -0.485 local terms energy: -72.185660 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: 0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -99.453758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.453758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.453758 (E_RNA) where: Base-Base interactions energy: -37.612 where: short stacking energy: -33.866 Base-Backbone interact. energy: -0.008 local terms energy: -61.833128 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: 1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -386.335483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.335483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.335483 (E_RNA) where: Base-Base interactions energy: -258.554 where: short stacking energy: -115.221 Base-Backbone interact. energy: -0.085 local terms energy: -127.696704 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -17.583 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: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -383.445045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445045 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.651 local terms energy: -122.129730 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -35.986 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -384.493489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.493489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.493489 (E_RNA) where: Base-Base interactions energy: -254.923 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.082 local terms energy: -129.488631 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -367.169686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.169686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.169686 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.978 local terms energy: -113.464749 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -319.902581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.902581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.902581 (E_RNA) where: Base-Base interactions energy: -221.046 where: short stacking energy: -80.202 Base-Backbone interact. energy: -0.098 local terms energy: -98.758662 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -329.867158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.867158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.867158 (E_RNA) where: Base-Base interactions energy: -218.233 where: short stacking energy: -85.745 Base-Backbone interact. energy: -0.002 local terms energy: -111.631442 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -307.503131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.503131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503131 (E_RNA) where: Base-Base interactions energy: -208.116 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.067 local terms energy: -99.320808 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -17.063 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: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -207.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.761150 (E_RNA) where: Base-Base interactions energy: -123.519 where: short stacking energy: -56.344 Base-Backbone interact. energy: -2.262 local terms energy: -81.979731 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -10.191 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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -118.542245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.542245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.542245 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -47.584 Base-Backbone interact. energy: -0.557 local terms energy: -68.316750 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -1.654 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -103.015397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.015397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.015397 (E_RNA) where: Base-Base interactions energy: -36.796 where: short stacking energy: -32.592 Base-Backbone interact. energy: 0.001 local terms energy: -66.220683 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: 2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -390.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791107 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -117.709 Base-Backbone interact. energy: -0.614 local terms energy: -129.910216 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -380.245367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.245367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.245367 (E_RNA) where: Base-Base interactions energy: -260.716 where: short stacking energy: -114.550 Base-Backbone interact. energy: -0.489 local terms energy: -119.040306 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -18.910 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -376.568055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.568055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.568055 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -111.143 Base-Backbone interact. energy: -0.080 local terms energy: -116.183102 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -15.684 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -331.709198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.709198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.709198 (E_RNA) where: Base-Base interactions energy: -226.360 where: short stacking energy: -87.574 Base-Backbone interact. energy: 0.623 local terms energy: -105.972779 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -356.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.973496 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -104.638 Base-Backbone interact. energy: -0.072 local terms energy: -116.159297 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -319.240452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.240452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.240452 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.276 local terms energy: -109.161169 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -302.457327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457327 (E_RNA) where: Base-Base interactions energy: -205.539 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.025 local terms energy: -96.893579 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -232.767130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.767130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.767130 (E_RNA) where: Base-Base interactions energy: -146.624 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.378 local terms energy: -85.764668 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -114.890220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.890220 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -37.908 Base-Backbone interact. energy: 1.313 local terms energy: -68.243575 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -0.191 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.079013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.079013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.079013 (E_RNA) where: Base-Base interactions energy: -54.552 where: short stacking energy: -53.507 Base-Backbone interact. energy: -0.112 local terms energy: -61.415141 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -4.038 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -391.417653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.417653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.417653 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.618 local terms energy: -126.791642 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -395.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.968097 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -121.911 Base-Backbone interact. energy: 2.741 local terms energy: -128.237107 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -377.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.215034 (E_RNA) where: Base-Base interactions energy: -258.421 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.063 local terms energy: -118.731054 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -33.119 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: 144 Temperature: 1.050000 Total energy: -327.220220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.220220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.220220 (E_RNA) where: Base-Base interactions energy: -225.633 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.057 local terms energy: -101.531129 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -26.397 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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -358.908274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.908274 (E_RNA) where: Base-Base interactions energy: -248.095 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.067 local terms energy: -110.746288 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -315.187961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.187961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.187961 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.562 local terms energy: -89.583260 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -273.658983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.658983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.658983 (E_RNA) where: Base-Base interactions energy: -175.570 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.403 local terms energy: -97.685491 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -19.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -224.860023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.860023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.860023 (E_RNA) where: Base-Base interactions energy: -143.530 where: short stacking energy: -67.148 Base-Backbone interact. energy: 1.182 local terms energy: -82.512521 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -13.509 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -113.570093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.570093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.570093 (E_RNA) where: Base-Base interactions energy: -46.848 where: short stacking energy: -32.204 Base-Backbone interact. energy: 2.225 local terms energy: -68.946635 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -124.883462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.883462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.883462 (E_RNA) where: Base-Base interactions energy: -49.618 where: short stacking energy: -46.032 Base-Backbone interact. energy: -0.015 local terms energy: -75.250201 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -15.106 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -389.359922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.359922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.359922 (E_RNA) where: Base-Base interactions energy: -264.932 where: short stacking energy: -114.108 Base-Backbone interact. energy: -1.115 local terms energy: -123.312683 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -385.791083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.791083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.791083 (E_RNA) where: Base-Base interactions energy: -268.388 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.968 local terms energy: -116.434825 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -383.643501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.643501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.643501 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -120.509 Base-Backbone interact. energy: -0.005 local terms energy: -122.513854 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -15.386 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -369.584625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.584625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.584625 (E_RNA) where: Base-Base interactions energy: -245.369 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.679 local terms energy: -123.536120 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -329.635275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.635275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.635275 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -96.205 Base-Backbone interact. energy: -1.106 local terms energy: -99.971213 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -12.539 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -236.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.581939 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.493 local terms energy: -84.948199 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -9.043 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: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -291.955534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.955534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.955534 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.048 local terms energy: -92.102969 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -24.137 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: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -122.307884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.307884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.307884 (E_RNA) where: Base-Base interactions energy: -43.845 where: short stacking energy: -44.593 Base-Backbone interact. energy: -1.251 local terms energy: -77.212248 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -147.040805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.040805 (E_RNA) where: Base-Base interactions energy: -73.483 where: short stacking energy: -42.505 Base-Backbone interact. energy: 0.378 local terms energy: -73.935756 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -8.529 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: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -126.599620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.599620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.599620 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -35.804 Base-Backbone interact. energy: 0.055 local terms energy: -73.384534 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -2.366 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: 146 Temperature: 0.900000 Total energy: -399.496688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.496688 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.080 local terms energy: -132.360667 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -380.676365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.676365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676365 (E_RNA) where: Base-Base interactions energy: -255.606 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.034 local terms energy: -125.036997 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -380.149763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.149763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.149763 (E_RNA) where: Base-Base interactions energy: -257.395 where: short stacking energy: -114.647 Base-Backbone interact. energy: -1.007 local terms energy: -121.748182 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -16.408 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: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -359.328995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.328995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.328995 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.299 local terms energy: -119.941561 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.078 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -336.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.666953 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.153 local terms energy: -99.753318 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -27.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -237.062455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.062455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.062455 (E_RNA) where: Base-Base interactions energy: -149.526 where: short stacking energy: -68.829 Base-Backbone interact. energy: -0.153 local terms energy: -87.384274 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -15.362 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -307.108144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.108144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.108144 (E_RNA) where: Base-Base interactions energy: -194.336 where: short stacking energy: -91.149 Base-Backbone interact. energy: -1.131 local terms energy: -111.640385 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -117.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.900944 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -20.437 Base-Backbone interact. energy: 1.277 local terms energy: -74.128479 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: 3.432 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: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -181.622759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.622759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.622759 (E_RNA) where: Base-Base interactions energy: -95.914 where: short stacking energy: -44.856 Base-Backbone interact. energy: -0.150 local terms energy: -85.559176 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -116.408232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.408232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.408232 (E_RNA) where: Base-Base interactions energy: -39.366 where: short stacking energy: -39.153 Base-Backbone interact. energy: -0.421 local terms energy: -76.620614 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -2.512 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -396.104292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.104292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.104292 (E_RNA) where: Base-Base interactions energy: -268.305 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.008 local terms energy: -127.790638 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -38.238 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: 147 Temperature: 0.950000 Total energy: -385.105572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.105572 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.804 local terms energy: -125.323749 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -370.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.685652 (E_RNA) where: Base-Base interactions energy: -248.087 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.254 local terms energy: -122.344659 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.019 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: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -342.315028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.315028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.315028 (E_RNA) where: Base-Base interactions energy: -241.442 where: short stacking energy: -98.638 Base-Backbone interact. energy: -0.405 local terms energy: -100.467757 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -369.636877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.636877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636877 (E_RNA) where: Base-Base interactions energy: -259.235 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.084 local terms energy: -110.318085 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.526 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: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -287.643408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.643408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.643408 (E_RNA) where: Base-Base interactions energy: -185.011 where: short stacking energy: -73.996 Base-Backbone interact. energy: -0.150 local terms energy: -102.482171 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -22.788 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: 147 Temperature: 1.200000 Total energy: -229.334895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.334895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.334895 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -70.461 Base-Backbone interact. energy: -1.457 local terms energy: -85.184062 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -13.731 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: 147 Temperature: 1.250000 Total energy: -211.644596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.644596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.644596 (E_RNA) where: Base-Base interactions energy: -134.602 where: short stacking energy: -62.446 Base-Backbone interact. energy: -0.386 local terms energy: -76.656745 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -116.741687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.741687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.741687 (E_RNA) where: Base-Base interactions energy: -45.055 where: short stacking energy: -32.662 Base-Backbone interact. energy: -1.177 local terms energy: -70.510200 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.811 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: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -113.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.890952 (E_RNA) where: Base-Base interactions energy: -53.500 where: short stacking energy: -32.704 Base-Backbone interact. energy: -1.477 local terms energy: -58.913841 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -399.345475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.345475 (E_RNA) where: Base-Base interactions energy: -267.627 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.672 local terms energy: -131.047065 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -378.774670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.774670 (E_RNA) where: Base-Base interactions energy: -260.444 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.098 local terms energy: -118.232617 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -377.086563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086563 (E_RNA) where: Base-Base interactions energy: -261.981 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.285 local terms energy: -114.820018 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -334.040096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.040096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.040096 (E_RNA) where: Base-Base interactions energy: -214.126 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.713 local terms energy: -119.201421 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -28.414 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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -354.499068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.499068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.499068 (E_RNA) where: Base-Base interactions energy: -233.437 where: short stacking energy: -103.838 Base-Backbone interact. energy: -0.345 local terms energy: -120.717232 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.021 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -319.636234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.636234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.636234 (E_RNA) where: Base-Base interactions energy: -214.448 where: short stacking energy: -101.878 Base-Backbone interact. energy: -0.100 local terms energy: -105.088210 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -217.233654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.233654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.233654 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -64.953 Base-Backbone interact. energy: -0.432 local terms energy: -82.490589 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -213.383174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.383174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.383174 (E_RNA) where: Base-Base interactions energy: -125.229 where: short stacking energy: -54.341 Base-Backbone interact. energy: -0.078 local terms energy: -88.076649 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -126.271584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271584 (E_RNA) where: Base-Base interactions energy: -54.847 where: short stacking energy: -33.557 Base-Backbone interact. energy: 1.187 local terms energy: -72.612169 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -10.329 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -116.271061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.271061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.271061 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -41.265 Base-Backbone interact. energy: -0.037 local terms energy: -69.490365 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -8.885 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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -393.657463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.657463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.657463 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.008 local terms energy: -128.183557 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -378.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.256696 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.599 local terms energy: -125.732722 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -377.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.302466 (E_RNA) where: Base-Base interactions energy: -249.892 where: short stacking energy: -120.277 Base-Backbone interact. energy: -1.059 local terms energy: -126.351323 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.743 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -376.987151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.987151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.987151 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -112.057 Base-Backbone interact. energy: -0.009 local terms energy: -125.707750 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -332.961972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.961972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.961972 (E_RNA) where: Base-Base interactions energy: -223.945 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.240 local terms energy: -108.777235 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -26.097 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -329.068251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068251 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -97.302 Base-Backbone interact. energy: -0.076 local terms energy: -99.811095 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -218.321346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321346 (E_RNA) where: Base-Base interactions energy: -129.766 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.185 local terms energy: -88.369998 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -11.488 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: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -248.123314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.123314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.123314 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.159 local terms energy: -97.523123 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -18.244 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: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -109.892752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.892752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.892752 (E_RNA) where: Base-Base interactions energy: -52.924 where: short stacking energy: -46.974 Base-Backbone interact. energy: -0.426 local terms energy: -56.542725 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -115.688518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.688518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.688518 (E_RNA) where: Base-Base interactions energy: -47.340 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.908 local terms energy: -67.440945 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -0.486 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -388.832971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.832971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.832971 (E_RNA) where: Base-Base interactions energy: -267.303 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.522 local terms energy: -121.008732 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -34.257 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: 150 Temperature: 0.950000 Total energy: -378.242906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.242906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.242906 (E_RNA) where: Base-Base interactions energy: -267.912 where: short stacking energy: -115.277 Base-Backbone interact. energy: -0.124 local terms energy: -110.206219 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -16.109 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -386.995839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.995839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.995839 (E_RNA) where: Base-Base interactions energy: -263.001 where: short stacking energy: -123.980 Base-Backbone interact. energy: -1.584 local terms energy: -122.410866 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -38.641 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: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -371.511672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.511672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.511672 (E_RNA) where: Base-Base interactions energy: -251.278 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.286 local terms energy: -119.948038 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -342.632813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.632813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.632813 (E_RNA) where: Base-Base interactions energy: -242.602 where: short stacking energy: -108.684 Base-Backbone interact. energy: 1.623 local terms energy: -101.653956 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -319.238074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.238074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.238074 (E_RNA) where: Base-Base interactions energy: -214.076 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.206 local terms energy: -104.955759 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -25.467 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: 150 Temperature: 1.200000 Total energy: -227.946197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.946197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946197 (E_RNA) where: Base-Base interactions energy: -130.648 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.374 local terms energy: -96.924816 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -234.620539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.620539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.620539 (E_RNA) where: Base-Base interactions energy: -146.939 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.196 local terms energy: -87.486300 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -15.976 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: 150 Temperature: 1.300000 Total energy: -107.529742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.529742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529742 (E_RNA) where: Base-Base interactions energy: -34.690 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.226 local terms energy: -72.613880 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -106.652408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.652408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.652408 (E_RNA) where: Base-Base interactions energy: -41.218 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.323 local terms energy: -65.111506 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -392.711965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711965 (E_RNA) where: Base-Base interactions energy: -265.914 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.025 local terms energy: -126.772707 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -381.309168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.309168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309168 (E_RNA) where: Base-Base interactions energy: -261.231 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.003 local terms energy: -120.074961 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -384.163020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.163020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.163020 (E_RNA) where: Base-Base interactions energy: -256.039 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.094 local terms energy: -128.029818 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -364.640872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.640872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.640872 (E_RNA) where: Base-Base interactions energy: -246.203 where: short stacking energy: -109.502 Base-Backbone interact. energy: -0.093 local terms energy: -118.344173 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -334.998861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.998861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.998861 (E_RNA) where: Base-Base interactions energy: -220.866 where: short stacking energy: -101.286 Base-Backbone interact. energy: -0.041 local terms energy: -114.091372 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.854 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -322.600794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600794 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.049 local terms energy: -105.101110 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -218.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.207107 (E_RNA) where: Base-Base interactions energy: -140.771 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.266 local terms energy: -77.170387 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -204.306445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.306445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.306445 (E_RNA) where: Base-Base interactions energy: -128.919 where: short stacking energy: -49.414 Base-Backbone interact. energy: -0.748 local terms energy: -74.639153 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -115.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.599507 (E_RNA) where: Base-Base interactions energy: -48.712 where: short stacking energy: -29.360 Base-Backbone interact. energy: 1.671 local terms energy: -68.559269 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -11.787 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -100.299693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.299693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.299693 (E_RNA) where: Base-Base interactions energy: -33.939 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.517 local terms energy: -65.843656 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -387.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383620 (E_RNA) where: Base-Base interactions energy: -260.080 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.017 local terms energy: -127.286800 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.636 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -378.000064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.000064 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -118.344 Base-Backbone interact. energy: -0.059 local terms energy: -117.815523 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -37.080 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: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -382.072183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.072183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.072183 (E_RNA) where: Base-Base interactions energy: -258.178 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.002 local terms energy: -123.892315 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.607 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -359.054667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.054667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.054667 (E_RNA) where: Base-Base interactions energy: -244.959 where: short stacking energy: -107.603 Base-Backbone interact. energy: -0.043 local terms energy: -114.052488 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -333.119213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.119213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.119213 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -87.513 Base-Backbone interact. energy: -1.253 local terms energy: -102.266553 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -29.836 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -303.812284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.812284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.812284 (E_RNA) where: Base-Base interactions energy: -199.282 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.249 local terms energy: -104.281252 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -235.206235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.206235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.206235 (E_RNA) where: Base-Base interactions energy: -148.356 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.424 local terms energy: -86.425377 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -162.248175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.248175 (E_RNA) where: Base-Base interactions energy: -84.827 where: short stacking energy: -48.435 Base-Backbone interact. energy: -1.558 local terms energy: -75.862955 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -110.614404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.614404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.614404 (E_RNA) where: Base-Base interactions energy: -45.536 where: short stacking energy: -44.017 Base-Backbone interact. energy: 0.184 local terms energy: -65.261898 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -107.185003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.185003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.185003 (E_RNA) where: Base-Base interactions energy: -34.548 where: short stacking energy: -23.220 Base-Backbone interact. energy: -0.496 local terms energy: -72.140608 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -11.222 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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -397.591645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.591645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.591645 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -127.911 Base-Backbone interact. energy: -0.502 local terms energy: -131.902461 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -40.271 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: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -392.665682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.665682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.665682 (E_RNA) where: Base-Base interactions energy: -266.166 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.342 local terms energy: -126.157790 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -36.759 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -367.419281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.419281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.419281 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -115.590 Base-Backbone interact. energy: 0.746 local terms energy: -119.042963 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -344.275392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.275392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.275392 (E_RNA) where: Base-Base interactions energy: -234.208 where: short stacking energy: -99.999 Base-Backbone interact. energy: -0.037 local terms energy: -110.030524 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -353.497234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.497234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.497234 (E_RNA) where: Base-Base interactions energy: -251.889 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.003 local terms energy: -101.605579 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -29.414 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -307.343559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.343559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.343559 (E_RNA) where: Base-Base interactions energy: -208.090 where: short stacking energy: -91.003 Base-Backbone interact. energy: -0.625 local terms energy: -98.628747 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -271.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.402849 (E_RNA) where: Base-Base interactions energy: -183.170 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.893 local terms energy: -87.340583 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -15.395 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: 153 Temperature: 1.250000 Total energy: -166.669193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.669193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.669193 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -46.521 Base-Backbone interact. energy: 0.840 local terms energy: -84.198825 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -6.688 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -121.505214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.505214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.505214 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.222 local terms energy: -80.144083 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -4.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -109.648875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.648875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.648875 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -35.542 Base-Backbone interact. energy: 0.330 local terms energy: -72.658748 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -11.577 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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -393.996001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.996001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996001 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.635 local terms energy: -126.076979 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -19.184 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -387.813418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813418 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -117.557 Base-Backbone interact. energy: 2.085 local terms energy: -125.823420 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -336.991925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.991925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.991925 (E_RNA) where: Base-Base interactions energy: -230.046 where: short stacking energy: -91.338 Base-Backbone interact. energy: -0.443 local terms energy: -106.503198 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -365.727484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.727484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.727484 (E_RNA) where: Base-Base interactions energy: -241.790 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.127 local terms energy: -123.811204 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -360.823772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823772 (E_RNA) where: Base-Base interactions energy: -248.041 where: short stacking energy: -111.062 Base-Backbone interact. energy: 1.494 local terms energy: -114.277299 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -320.240442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.240442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.240442 (E_RNA) where: Base-Base interactions energy: -215.039 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.150 local terms energy: -105.051884 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -249.378852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.378852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.378852 (E_RNA) where: Base-Base interactions energy: -162.263 where: short stacking energy: -69.840 Base-Backbone interact. energy: -0.435 local terms energy: -86.680303 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.894 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: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -179.053496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.053496 (E_RNA) where: Base-Base interactions energy: -105.668 where: short stacking energy: -41.937 Base-Backbone interact. energy: -0.149 local terms energy: -73.237253 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: 1.099 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: 154 Temperature: 1.300000 Total energy: -115.993481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.993481 (E_RNA) where: Base-Base interactions energy: -38.267 where: short stacking energy: -29.886 Base-Backbone interact. energy: -0.326 local terms energy: -77.401090 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -3.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -117.201986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.201986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.201986 (E_RNA) where: Base-Base interactions energy: -34.132 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.300 local terms energy: -82.770669 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -2.069 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -388.572621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572621 (E_RNA) where: Base-Base interactions energy: -256.928 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.004 local terms energy: -131.640607 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -389.172054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.172054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172054 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.017 local terms energy: -118.610540 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -37.705 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: 155 Temperature: 1.000000 Total energy: -350.591898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.591898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.591898 (E_RNA) where: Base-Base interactions energy: -245.144 where: short stacking energy: -101.585 Base-Backbone interact. energy: 0.797 local terms energy: -106.245363 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -373.326320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.326320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326320 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.031 local terms energy: -121.346454 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -356.313789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313789 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -105.735 Base-Backbone interact. energy: -0.031 local terms energy: -113.615190 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -284.309768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.309768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.309768 (E_RNA) where: Base-Base interactions energy: -180.143 where: short stacking energy: -88.280 Base-Backbone interact. energy: -0.283 local terms energy: -103.884292 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -19.725 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -304.393531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.393531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.393531 (E_RNA) where: Base-Base interactions energy: -202.545 where: short stacking energy: -97.282 Base-Backbone interact. energy: -0.906 local terms energy: -100.942241 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -26.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -183.583831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.583831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.583831 (E_RNA) where: Base-Base interactions energy: -100.317 where: short stacking energy: -51.785 Base-Backbone interact. energy: -0.439 local terms energy: -82.827841 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -111.297888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297888 (E_RNA) where: Base-Base interactions energy: -32.117 where: short stacking energy: -30.239 Base-Backbone interact. energy: 0.149 local terms energy: -79.330742 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: 3.077 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: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -104.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.415246 (E_RNA) where: Base-Base interactions energy: -43.127 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.118 local terms energy: -61.170200 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -4.069 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: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -386.635992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.635992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.635992 (E_RNA) where: Base-Base interactions energy: -261.668 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.014 local terms energy: -124.954099 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.976 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: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -382.474132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.474132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.474132 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.045 local terms energy: -114.886698 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -379.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754149 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.833 local terms energy: -124.264991 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -343.476928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.476928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.476928 (E_RNA) where: Base-Base interactions energy: -236.645 where: short stacking energy: -96.904 Base-Backbone interact. energy: 0.325 local terms energy: -107.157576 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -21.661 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -317.228034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.228034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.228034 (E_RNA) where: Base-Base interactions energy: -211.778 where: short stacking energy: -96.057 Base-Backbone interact. energy: -1.073 local terms energy: -104.376485 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -321.017966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.017966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.017966 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -97.366 Base-Backbone interact. energy: -1.276 local terms energy: -107.131178 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -299.873032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.873032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.873032 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -92.192 Base-Backbone interact. energy: -0.012 local terms energy: -98.680889 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -25.941 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: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -169.066652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.066652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.066652 (E_RNA) where: Base-Base interactions energy: -80.258 where: short stacking energy: -48.668 Base-Backbone interact. energy: 0.957 local terms energy: -89.765558 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -9.779 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: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -109.408285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.408285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.408285 (E_RNA) where: Base-Base interactions energy: -41.990 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.293 local terms energy: -67.125790 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -115.963480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.963480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.963480 (E_RNA) where: Base-Base interactions energy: -39.212 where: short stacking energy: -36.431 Base-Backbone interact. energy: -0.169 local terms energy: -76.582438 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -9.229 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: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -395.646405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.646405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.646405 (E_RNA) where: Base-Base interactions energy: -268.098 where: short stacking energy: -120.263 Base-Backbone interact. energy: -0.001 local terms energy: -127.547292 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -374.965307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.965307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.965307 (E_RNA) where: Base-Base interactions energy: -256.127 where: short stacking energy: -117.721 Base-Backbone interact. energy: -0.579 local terms energy: -118.259779 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -35.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -381.531088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.531088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.531088 (E_RNA) where: Base-Base interactions energy: -261.262 where: short stacking energy: -121.273 Base-Backbone interact. energy: -0.657 local terms energy: -119.611496 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.353 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -320.372622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.372622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.372622 (E_RNA) where: Base-Base interactions energy: -212.380 where: short stacking energy: -94.283 Base-Backbone interact. energy: -0.226 local terms energy: -107.767051 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -329.232847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.232847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.232847 (E_RNA) where: Base-Base interactions energy: -240.304 where: short stacking energy: -91.385 Base-Backbone interact. energy: -0.163 local terms energy: -88.766237 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -24.857 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: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -337.958525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.958525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.958525 (E_RNA) where: Base-Base interactions energy: -232.053 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.015 local terms energy: -105.890971 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -21.491 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -308.269683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.269683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.269683 (E_RNA) where: Base-Base interactions energy: -219.777 where: short stacking energy: -81.984 Base-Backbone interact. energy: 1.456 local terms energy: -89.948728 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -190.955211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.955211 (E_RNA) where: Base-Base interactions energy: -123.690 where: short stacking energy: -42.601 Base-Backbone interact. energy: -0.388 local terms energy: -66.877294 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -124.404710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.404710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.404710 (E_RNA) where: Base-Base interactions energy: -47.658 where: short stacking energy: -35.518 Base-Backbone interact. energy: 1.013 local terms energy: -77.759362 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -3.842 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: 157 Temperature: 1.350000 Total energy: -108.941740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.941740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.941740 (E_RNA) where: Base-Base interactions energy: -32.440 where: short stacking energy: -22.796 Base-Backbone interact. energy: -0.339 local terms energy: -76.163349 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -388.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158214 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -118.331 Base-Backbone interact. energy: 0.512 local terms energy: -122.154260 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -392.769730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769730 (E_RNA) where: Base-Base interactions energy: -269.762 where: short stacking energy: -117.886 Base-Backbone interact. energy: -0.003 local terms energy: -123.005241 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -385.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.118796 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.013 local terms energy: -133.079252 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -317.794874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.794874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.794874 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.270 local terms energy: -107.001155 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -26.778 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -355.748074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.748074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.748074 (E_RNA) where: Base-Base interactions energy: -249.787 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.000 local terms energy: -105.960323 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.478 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -310.719979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719979 (E_RNA) where: Base-Base interactions energy: -208.107 where: short stacking energy: -86.379 Base-Backbone interact. energy: 1.129 local terms energy: -103.741296 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -292.105673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.105673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.105673 (E_RNA) where: Base-Base interactions energy: -199.405 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.869 local terms energy: -91.831201 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -237.108829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.108829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108829 (E_RNA) where: Base-Base interactions energy: -148.048 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.013 local terms energy: -89.048134 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -111.815920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.815920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.815920 (E_RNA) where: Base-Base interactions energy: -48.473 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.219 local terms energy: -63.123943 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -107.996077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996077 (E_RNA) where: Base-Base interactions energy: -33.146 where: short stacking energy: -23.362 Base-Backbone interact. energy: 0.504 local terms energy: -75.354186 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 2.318 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: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -393.514539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.514539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514539 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -120.927 Base-Backbone interact. energy: -0.606 local terms energy: -127.496855 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -18.398 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -386.250414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.250414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.250414 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -116.967 Base-Backbone interact. energy: -1.527 local terms energy: -121.061491 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -380.773532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773532 (E_RNA) where: Base-Base interactions energy: -262.988 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.013 local terms energy: -117.772976 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -370.847388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.847388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.847388 (E_RNA) where: Base-Base interactions energy: -260.292 where: short stacking energy: -104.763 Base-Backbone interact. energy: 0.138 local terms energy: -110.693489 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -298.312847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.312847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.312847 (E_RNA) where: Base-Base interactions energy: -192.852 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.105 local terms energy: -105.355262 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -20.344 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -308.520454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.520454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.520454 (E_RNA) where: Base-Base interactions energy: -206.751 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.807 local terms energy: -100.962711 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -23.005 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -285.945195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.945195 (E_RNA) where: Base-Base interactions energy: -209.839 where: short stacking energy: -75.442 Base-Backbone interact. energy: -1.181 local terms energy: -74.925518 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -16.807 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: 159 Temperature: 1.250000 Total energy: -285.676488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.676488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.676488 (E_RNA) where: Base-Base interactions energy: -197.280 where: short stacking energy: -78.706 Base-Backbone interact. energy: -0.262 local terms energy: -88.134767 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -115.271667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.271667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.271667 (E_RNA) where: Base-Base interactions energy: -41.285 where: short stacking energy: -35.760 Base-Backbone interact. energy: -0.103 local terms energy: -73.883814 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -2.198 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: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -122.289848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.289848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.289848 (E_RNA) where: Base-Base interactions energy: -39.912 where: short stacking energy: -36.798 Base-Backbone interact. energy: 1.903 local terms energy: -84.281646 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -394.985137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.985137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985137 (E_RNA) where: Base-Base interactions energy: -269.728 where: short stacking energy: -126.588 Base-Backbone interact. energy: -0.005 local terms energy: -125.252862 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -397.231627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.231627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.231627 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.040 local terms energy: -130.440653 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -19.048 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -371.819788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.819788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.819788 (E_RNA) where: Base-Base interactions energy: -249.929 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.004 local terms energy: -121.886361 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.085 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: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -370.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.042579 (E_RNA) where: Base-Base interactions energy: -248.793 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.562 local terms energy: -120.688214 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -299.024281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.024281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.024281 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.837 local terms energy: -96.449113 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -296.010360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.010360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.010360 (E_RNA) where: Base-Base interactions energy: -205.069 where: short stacking energy: -78.528 Base-Backbone interact. energy: 1.266 local terms energy: -92.207478 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -277.547934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.547934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.547934 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -78.520 Base-Backbone interact. energy: -0.273 local terms energy: -92.498408 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -20.409 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: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -298.026975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.026975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.026975 (E_RNA) where: Base-Base interactions energy: -200.535 where: short stacking energy: -73.275 Base-Backbone interact. energy: -0.116 local terms energy: -97.376835 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -118.127087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.127087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.127087 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -36.879 Base-Backbone interact. energy: -0.192 local terms energy: -70.441030 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -4.660 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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -117.397642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.397642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.397642 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -35.833 Base-Backbone interact. energy: -0.342 local terms energy: -79.113926 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -388.521047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.521047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.521047 (E_RNA) where: Base-Base interactions energy: -269.011 where: short stacking energy: -117.856 Base-Backbone interact. energy: -0.854 local terms energy: -118.655687 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -387.634189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.634189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.634189 (E_RNA) where: Base-Base interactions energy: -265.961 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.025 local terms energy: -121.647976 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -386.815393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.815393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.815393 (E_RNA) where: Base-Base interactions energy: -253.185 where: short stacking energy: -114.026 Base-Backbone interact. energy: -0.164 local terms energy: -133.465712 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -38.526 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -380.506717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.506717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.506717 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -114.065 Base-Backbone interact. energy: -0.053 local terms energy: -121.122623 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -311.893698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.893698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.893698 (E_RNA) where: Base-Base interactions energy: -210.706 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.065 local terms energy: -101.123530 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -307.975692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975692 (E_RNA) where: Base-Base interactions energy: -202.485 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.024 local terms energy: -105.466502 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.288 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -316.459986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.459986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.459986 (E_RNA) where: Base-Base interactions energy: -209.051 where: short stacking energy: -95.010 Base-Backbone interact. energy: -0.255 local terms energy: -107.153909 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -26.058 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -315.479551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.479551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.479551 (E_RNA) where: Base-Base interactions energy: -222.215 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.282 local terms energy: -92.982712 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -124.125058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.125058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.125058 (E_RNA) where: Base-Base interactions energy: -50.014 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.245 local terms energy: -73.866644 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.552 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -116.047719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.047719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.047719 (E_RNA) where: Base-Base interactions energy: -39.194 where: short stacking energy: -30.737 Base-Backbone interact. energy: -0.432 local terms energy: -76.422137 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -394.165851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.165851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.165851 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.328 local terms energy: -127.941949 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.154 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: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -382.325524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.325524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.325524 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.406 local terms energy: -128.029981 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -382.986493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.986493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.986493 (E_RNA) where: Base-Base interactions energy: -257.242 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.049 local terms energy: -125.695586 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -371.467691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.467691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.467691 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.535 local terms energy: -124.888424 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -17.151 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: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -343.197458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.197458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.197458 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -98.418 Base-Backbone interact. energy: -0.142 local terms energy: -106.246285 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -28.608 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: 162 Temperature: 1.150000 Total energy: -315.494896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.494896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.494896 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.376 local terms energy: -111.244259 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -314.555494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.555494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.555494 (E_RNA) where: Base-Base interactions energy: -208.661 where: short stacking energy: -93.306 Base-Backbone interact. energy: -1.189 local terms energy: -104.706002 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -298.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.274070 (E_RNA) where: Base-Base interactions energy: -204.235 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.028 local terms energy: -94.010774 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -131.011064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.011064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.011064 (E_RNA) where: Base-Base interactions energy: -53.226 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.121 local terms energy: -77.664488 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -125.862467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.862467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.862467 (E_RNA) where: Base-Base interactions energy: -50.393 where: short stacking energy: -35.193 Base-Backbone interact. energy: -0.505 local terms energy: -74.964266 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -392.687657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.687657 (E_RNA) where: Base-Base interactions energy: -269.133 where: short stacking energy: -126.194 Base-Backbone interact. energy: 1.242 local terms energy: -124.796724 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -391.673299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.673299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.673299 (E_RNA) where: Base-Base interactions energy: -270.305 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.044 local terms energy: -121.324204 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -38.484 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -379.172777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172777 (E_RNA) where: Base-Base interactions energy: -254.154 where: short stacking energy: -115.235 Base-Backbone interact. energy: -0.059 local terms energy: -124.959693 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -369.564938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.564938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.564938 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.539 local terms energy: -112.194631 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -13.764 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: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -343.359326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.359326 (E_RNA) where: Base-Base interactions energy: -229.592 where: short stacking energy: -99.799 Base-Backbone interact. energy: -0.022 local terms energy: -113.745203 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -321.225366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.225366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.225366 (E_RNA) where: Base-Base interactions energy: -209.685 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.078 local terms energy: -111.463111 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -29.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -289.816663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.816663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.816663 (E_RNA) where: Base-Base interactions energy: -199.451 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.082 local terms energy: -90.283746 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -11.181 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.220 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -314.251497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.251497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.251497 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -91.856 Base-Backbone interact. energy: -0.016 local terms energy: -105.204272 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -115.072958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.072958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.072958 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -37.147 Base-Backbone interact. energy: -0.009 local terms energy: -76.224894 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -10.223 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: 163 Temperature: 1.350000 Total energy: -108.722064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.722064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.722064 (E_RNA) where: Base-Base interactions energy: -39.959 where: short stacking energy: -34.886 Base-Backbone interact. energy: -1.447 local terms energy: -67.316807 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: 3.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -397.781127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.781127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.781127 (E_RNA) where: Base-Base interactions energy: -270.212 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.327 local terms energy: -127.242176 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -387.433050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.433050 (E_RNA) where: Base-Base interactions energy: -255.085 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.124 local terms energy: -132.223440 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -375.812954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.812954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.812954 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.275 local terms energy: -119.249084 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -379.120761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.120761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.120761 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.006 local terms energy: -115.513459 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -339.896375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.896375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.896375 (E_RNA) where: Base-Base interactions energy: -247.684 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.126 local terms energy: -92.086993 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -299.256792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.256792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.256792 (E_RNA) where: Base-Base interactions energy: -204.585 where: short stacking energy: -85.051 Base-Backbone interact. energy: 0.736 local terms energy: -95.408021 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -20.426 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: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -318.365655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.365655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.365655 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -90.639 Base-Backbone interact. energy: -0.002 local terms energy: -99.588846 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -291.898537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.898537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.898537 (E_RNA) where: Base-Base interactions energy: -187.247 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.160 local terms energy: -104.491468 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -134.819350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.819350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.819350 (E_RNA) where: Base-Base interactions energy: -64.449 where: short stacking energy: -33.446 Base-Backbone interact. energy: -0.271 local terms energy: -70.099658 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -111.449573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.449573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449573 (E_RNA) where: Base-Base interactions energy: -47.442 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.099 local terms energy: -63.908444 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: 4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -392.521542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.521542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.521542 (E_RNA) where: Base-Base interactions energy: -266.617 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.052 local terms energy: -125.852157 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -37.207 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -384.417458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.417458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.417458 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.031 local terms energy: -125.837707 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -380.561478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.561478 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.593 local terms energy: -129.787428 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -366.662225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.662225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.662225 (E_RNA) where: Base-Base interactions energy: -250.087 where: short stacking energy: -111.925 Base-Backbone interact. energy: 0.304 local terms energy: -116.879023 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -16.046 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -352.250070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.250070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.250070 (E_RNA) where: Base-Base interactions energy: -250.412 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.402 local terms energy: -101.435170 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -321.590654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.590654 (E_RNA) where: Base-Base interactions energy: -215.693 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.311 local terms energy: -105.587277 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -303.551549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.551549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.551549 (E_RNA) where: Base-Base interactions energy: -203.645 where: short stacking energy: -84.165 Base-Backbone interact. energy: -0.314 local terms energy: -99.591718 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -24.633 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -277.987924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.987924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.987924 (E_RNA) where: Base-Base interactions energy: -176.943 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.419 local terms energy: -100.625370 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -113.930653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.930653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.930653 (E_RNA) where: Base-Base interactions energy: -31.757 where: short stacking energy: -31.243 Base-Backbone interact. energy: 1.871 local terms energy: -84.044813 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -118.663857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.663857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.663857 (E_RNA) where: Base-Base interactions energy: -39.831 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.479 local terms energy: -78.353798 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -3.138 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -397.276245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.276245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.276245 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.383 local terms energy: -125.555153 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.776 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -390.768245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.768245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.768245 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -121.424 Base-Backbone interact. energy: -2.043 local terms energy: -125.125837 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -377.304290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.304290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.304290 (E_RNA) where: Base-Base interactions energy: -261.234 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.002 local terms energy: -116.067640 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -368.408891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.408891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.408891 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.055 local terms energy: -124.643858 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -37.038 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: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -338.224840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.224840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.224840 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -96.136 Base-Backbone interact. energy: 0.661 local terms energy: -108.238625 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -32.303 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -323.007593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.007593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.007593 (E_RNA) where: Base-Base interactions energy: -213.483 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.133 local terms energy: -109.391552 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -306.710162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710162 (E_RNA) where: Base-Base interactions energy: -210.264 where: short stacking energy: -92.380 Base-Backbone interact. energy: -0.004 local terms energy: -96.441760 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -256.089074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.089074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.089074 (E_RNA) where: Base-Base interactions energy: -161.430 where: short stacking energy: -69.715 Base-Backbone interact. energy: 0.455 local terms energy: -95.113770 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -18.668 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: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -120.196325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.196325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.196325 (E_RNA) where: Base-Base interactions energy: -65.850 where: short stacking energy: -36.033 Base-Backbone interact. energy: -0.186 local terms energy: -54.159829 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -106.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.112255 (E_RNA) where: Base-Base interactions energy: -33.939 where: short stacking energy: -27.852 Base-Backbone interact. energy: -0.181 local terms energy: -71.992610 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -385.502294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.502294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502294 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -115.659 Base-Backbone interact. energy: -2.391 local terms energy: -128.310326 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -20.079 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: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -380.844039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.844039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.844039 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.036 local terms energy: -120.198082 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -375.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.051095 (E_RNA) where: Base-Base interactions energy: -251.712 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.808 local terms energy: -122.531496 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -347.191888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.191888 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.092 local terms energy: -116.148688 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -354.037169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.037169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.037169 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.438 local terms energy: -96.660963 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -28.815 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -321.416126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.416126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.416126 (E_RNA) where: Base-Base interactions energy: -228.820 where: short stacking energy: -97.894 Base-Backbone interact. energy: -0.050 local terms energy: -92.546702 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -315.710579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.710579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.710579 (E_RNA) where: Base-Base interactions energy: -212.813 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.413 local terms energy: -102.484564 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -150.301938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.301938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.301938 (E_RNA) where: Base-Base interactions energy: -93.985 where: short stacking energy: -53.950 Base-Backbone interact. energy: 2.049 local terms energy: -58.365862 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -0.702 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -175.650090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.650090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.650090 (E_RNA) where: Base-Base interactions energy: -101.571 where: short stacking energy: -51.075 Base-Backbone interact. energy: -0.146 local terms energy: -73.932552 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -12.344 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: 167 Temperature: 1.350000 Total energy: -118.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567561 (E_RNA) where: Base-Base interactions energy: -48.737 where: short stacking energy: -40.555 Base-Backbone interact. energy: 0.329 local terms energy: -70.159413 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -389.435468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.435468 (E_RNA) where: Base-Base interactions energy: -262.051 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.591 local terms energy: -126.792666 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -378.707383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.707383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.707383 (E_RNA) where: Base-Base interactions energy: -257.184 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.424 local terms energy: -121.100085 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -345.173609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.173609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.173609 (E_RNA) where: Base-Base interactions energy: -240.733 where: short stacking energy: -90.635 Base-Backbone interact. energy: -0.587 local terms energy: -103.854073 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -25.344 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: 168 Temperature: 1.050000 Total energy: -366.395427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.395427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.395427 (E_RNA) where: Base-Base interactions energy: -251.662 where: short stacking energy: -109.412 Base-Backbone interact. energy: 0.919 local terms energy: -115.653036 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.794 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: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -357.735884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.735884 (E_RNA) where: Base-Base interactions energy: -243.866 where: short stacking energy: -111.401 Base-Backbone interact. energy: -0.499 local terms energy: -113.370832 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -321.544566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.544566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.544566 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.074 local terms energy: -105.739583 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -29.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -311.110063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.110063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.110063 (E_RNA) where: Base-Base interactions energy: -204.393 where: short stacking energy: -86.707 Base-Backbone interact. energy: -0.032 local terms energy: -106.684732 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -140.584146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.584146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.584146 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -42.725 Base-Backbone interact. energy: -0.341 local terms energy: -74.863646 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -163.877037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.877037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.877037 (E_RNA) where: Base-Base interactions energy: -99.013 where: short stacking energy: -58.834 Base-Backbone interact. energy: -1.600 local terms energy: -63.264471 where: bonds (distance) C4'-P energy: -4.329 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -8.583 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: 168 Temperature: 1.350000 Total energy: -111.638266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.638266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.638266 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -38.528 Base-Backbone interact. energy: 1.710 local terms energy: -63.879333 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -394.603941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.603941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.603941 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.008 local terms energy: -125.453612 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -371.362152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.362152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.362152 (E_RNA) where: Base-Base interactions energy: -251.191 where: short stacking energy: -116.309 Base-Backbone interact. energy: -2.446 local terms energy: -117.725311 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -356.225442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.225442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.225442 (E_RNA) where: Base-Base interactions energy: -239.502 where: short stacking energy: -87.051 Base-Backbone interact. energy: -0.095 local terms energy: -116.628578 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -27.693 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: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -376.688659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.688659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.688659 (E_RNA) where: Base-Base interactions energy: -259.776 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.000 local terms energy: -116.912295 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.826 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -354.797349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.797349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.797349 (E_RNA) where: Base-Base interactions energy: -245.597 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.454 local terms energy: -108.746943 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -335.707982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.707982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.707982 (E_RNA) where: Base-Base interactions energy: -227.896 where: short stacking energy: -91.803 Base-Backbone interact. energy: -0.054 local terms energy: -107.758075 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -26.489 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -314.217725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.217725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.217725 (E_RNA) where: Base-Base interactions energy: -205.395 where: short stacking energy: -82.582 Base-Backbone interact. energy: -1.321 local terms energy: -107.501467 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -148.913783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.913783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.913783 (E_RNA) where: Base-Base interactions energy: -72.338 where: short stacking energy: -52.705 Base-Backbone interact. energy: -0.832 local terms energy: -75.744228 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -13.784 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -133.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.729312 (E_RNA) where: Base-Base interactions energy: -55.379 where: short stacking energy: -45.340 Base-Backbone interact. energy: 1.207 local terms energy: -79.556804 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -102.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.704484 (E_RNA) where: Base-Base interactions energy: -33.990 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.207 local terms energy: -68.507801 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -11.541 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -401.075137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.075137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.075137 (E_RNA) where: Base-Base interactions energy: -273.900 where: short stacking energy: -127.730 Base-Backbone interact. energy: -0.013 local terms energy: -127.161434 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -40.000 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -388.084600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.084600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.084600 (E_RNA) where: Base-Base interactions energy: -271.143 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.868 local terms energy: -116.073126 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -383.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.102970 (E_RNA) where: Base-Base interactions energy: -256.966 where: short stacking energy: -120.820 Base-Backbone interact. energy: -0.005 local terms energy: -126.132117 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -340.917372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917372 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -97.084 Base-Backbone interact. energy: -0.114 local terms energy: -101.533499 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -25.347 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: 170 Temperature: 1.100000 Total energy: -334.740070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.740070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.740070 (E_RNA) where: Base-Base interactions energy: -224.519 where: short stacking energy: -90.352 Base-Backbone interact. energy: 0.459 local terms energy: -110.680343 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -24.231 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: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -349.839459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.839459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.839459 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -108.983 Base-Backbone interact. energy: 0.026 local terms energy: -103.323565 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -315.535367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.535367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.535367 (E_RNA) where: Base-Base interactions energy: -215.967 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.008 local terms energy: -99.560330 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -22.795 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -107.651153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.651153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.651153 (E_RNA) where: Base-Base interactions energy: -37.402 where: short stacking energy: -35.967 Base-Backbone interact. energy: -0.295 local terms energy: -69.955006 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -157.287956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.287956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.287956 (E_RNA) where: Base-Base interactions energy: -74.059 where: short stacking energy: -45.251 Base-Backbone interact. energy: -0.734 local terms energy: -82.494689 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -104.324195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.324195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.324195 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.661 local terms energy: -62.535996 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -7.154 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -394.999664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.999664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.999664 (E_RNA) where: Base-Base interactions energy: -267.540 where: short stacking energy: -124.369 Base-Backbone interact. energy: -0.605 local terms energy: -126.854340 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -16.621 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -391.023369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023369 (E_RNA) where: Base-Base interactions energy: -264.909 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.005 local terms energy: -126.108703 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -39.008 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -374.213651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.213651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.213651 (E_RNA) where: Base-Base interactions energy: -249.115 where: short stacking energy: -112.008 Base-Backbone interact. energy: -0.259 local terms energy: -124.839487 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.597 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -343.807027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.807027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.807027 (E_RNA) where: Base-Base interactions energy: -235.832 where: short stacking energy: -99.466 Base-Backbone interact. energy: -0.645 local terms energy: -107.329307 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -340.895857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.895857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.895857 (E_RNA) where: Base-Base interactions energy: -233.408 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.298 local terms energy: -107.189299 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -33.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -349.827976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.827976 (E_RNA) where: Base-Base interactions energy: -237.145 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.258 local terms energy: -112.425119 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -30.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -282.410321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.410321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.410321 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.251 local terms energy: -97.981600 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -122.984694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.984694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.984694 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -43.757 Base-Backbone interact. energy: -0.462 local terms energy: -67.067155 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -111.357178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.357178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.357178 (E_RNA) where: Base-Base interactions energy: -40.471 where: short stacking energy: -40.328 Base-Backbone interact. energy: 0.205 local terms energy: -71.091800 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -116.520815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.520815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.520815 (E_RNA) where: Base-Base interactions energy: -51.302 where: short stacking energy: -35.250 Base-Backbone interact. energy: 1.492 local terms energy: -66.710065 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: 1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -388.195615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195615 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.257 local terms energy: -122.499372 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.848 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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -377.467136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.467136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.467136 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.128 local terms energy: -125.219849 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.339 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -371.759618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.759618 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.516 local terms energy: -127.689284 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -348.806056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.806056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.806056 (E_RNA) where: Base-Base interactions energy: -240.559 where: short stacking energy: -99.800 Base-Backbone interact. energy: -0.009 local terms energy: -108.237423 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -29.615 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: 172 Temperature: 1.100000 Total energy: -364.495295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.495295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.495295 (E_RNA) where: Base-Base interactions energy: -247.901 where: short stacking energy: -110.441 Base-Backbone interact. energy: -0.542 local terms energy: -116.053146 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -314.734317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.734317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.734317 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -91.514 Base-Backbone interact. energy: 0.430 local terms energy: -107.292818 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -12.576 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: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -309.513912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.513912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.513912 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -89.860 Base-Backbone interact. energy: 0.775 local terms energy: -93.952996 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.553 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -107.790900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.790900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.790900 (E_RNA) where: Base-Base interactions energy: -39.233 where: short stacking energy: -21.811 Base-Backbone interact. energy: -0.094 local terms energy: -68.464046 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: 6.012 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -116.088833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.088833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.088833 (E_RNA) where: Base-Base interactions energy: -38.915 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.178 local terms energy: -76.995922 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -106.297755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.297755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.297755 (E_RNA) where: Base-Base interactions energy: -38.153 where: short stacking energy: -25.562 Base-Backbone interact. energy: -0.160 local terms energy: -67.984433 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: 0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -398.526508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.526508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.526508 (E_RNA) where: Base-Base interactions energy: -270.298 where: short stacking energy: -122.232 Base-Backbone interact. energy: -0.245 local terms energy: -127.983823 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -17.292 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: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -389.317669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.317669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.317669 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -119.953 Base-Backbone interact. energy: -1.162 local terms energy: -121.105304 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -34.982 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: 173 Temperature: 1.000000 Total energy: -379.980784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980784 (E_RNA) where: Base-Base interactions energy: -260.227 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.025 local terms energy: -119.728247 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.652 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -377.693622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.693622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.693622 (E_RNA) where: Base-Base interactions energy: -248.626 where: short stacking energy: -111.742 Base-Backbone interact. energy: -0.010 local terms energy: -129.056977 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -324.495962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.495962 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.563 local terms energy: -100.384408 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -31.306 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -333.465731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.465731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.465731 (E_RNA) where: Base-Base interactions energy: -222.669 where: short stacking energy: -102.434 Base-Backbone interact. energy: -0.008 local terms energy: -110.788565 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -320.822146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.822146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.822146 (E_RNA) where: Base-Base interactions energy: -213.085 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.483 local terms energy: -107.254256 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -133.273271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.273271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.273271 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -36.939 Base-Backbone interact. energy: -4.675 local terms energy: -85.036455 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -120.101823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.101823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.101823 (E_RNA) where: Base-Base interactions energy: -52.428 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.686 local terms energy: -66.987984 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 0.500 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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -118.743299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.743299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.743299 (E_RNA) where: Base-Base interactions energy: -58.012 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.750 local terms energy: -59.981849 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.366063 (E_RNA) where: Base-Base interactions energy: -264.711 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.038 local terms energy: -128.617881 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -380.097708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.097708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.097708 (E_RNA) where: Base-Base interactions energy: -261.905 where: short stacking energy: -117.103 Base-Backbone interact. energy: -1.133 local terms energy: -117.059911 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -383.734921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.734921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.734921 (E_RNA) where: Base-Base interactions energy: -258.252 where: short stacking energy: -110.839 Base-Backbone interact. energy: -0.846 local terms energy: -124.637399 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -380.177832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.177832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177832 (E_RNA) where: Base-Base interactions energy: -260.401 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.203 local terms energy: -119.573712 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -331.088703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.088703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.088703 (E_RNA) where: Base-Base interactions energy: -223.740 where: short stacking energy: -79.289 Base-Backbone interact. energy: -0.616 local terms energy: -106.733008 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -322.084539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.084539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.084539 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -92.907 Base-Backbone interact. energy: -0.632 local terms energy: -100.424484 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -305.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.286564 (E_RNA) where: Base-Base interactions energy: -218.425 where: short stacking energy: -95.968 Base-Backbone interact. energy: -1.077 local terms energy: -85.785209 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -21.732 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: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -114.864380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.864380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.864380 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -35.793 Base-Backbone interact. energy: 2.668 local terms energy: -69.606723 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -3.133 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -122.038082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.038082 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -23.107 Base-Backbone interact. energy: -2.105 local terms energy: -69.997509 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -18.913 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: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -104.831283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.831283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.831283 (E_RNA) where: Base-Base interactions energy: -37.307 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.454 local terms energy: -67.069671 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -392.692356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.692356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.692356 (E_RNA) where: Base-Base interactions energy: -263.719 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.085 local terms energy: -128.888375 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -385.563603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563603 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -121.799 Base-Backbone interact. energy: -0.001 local terms energy: -119.500860 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -377.689428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.689428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.689428 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -115.120 Base-Backbone interact. energy: -0.634 local terms energy: -121.304245 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -363.704642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.704642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.704642 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.557 local terms energy: -111.121026 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -324.625781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625781 (E_RNA) where: Base-Base interactions energy: -220.786 where: short stacking energy: -82.622 Base-Backbone interact. energy: 0.354 local terms energy: -104.194504 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -335.443951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.443951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443951 (E_RNA) where: Base-Base interactions energy: -224.673 where: short stacking energy: -92.294 Base-Backbone interact. energy: -0.297 local terms energy: -110.473246 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -29.707 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: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -288.878550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.878550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.878550 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.006 local terms energy: -98.534927 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -23.537 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: 175 Temperature: 1.250000 Total energy: -186.079888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.079888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.079888 (E_RNA) where: Base-Base interactions energy: -114.418 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.345 local terms energy: -71.316702 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -6.871 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: 175 Temperature: 1.300000 Total energy: -109.751075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.751075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.751075 (E_RNA) where: Base-Base interactions energy: -37.238 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.181 local terms energy: -72.331366 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -0.054 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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -109.426765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.426765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.426765 (E_RNA) where: Base-Base interactions energy: -38.919 where: short stacking energy: -38.636 Base-Backbone interact. energy: -0.138 local terms energy: -70.369669 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -398.903469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.903469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.903469 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.002 local terms energy: -127.893105 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -21.961 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: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -380.157268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.157268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.157268 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.012 local terms energy: -125.917097 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -380.741007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.741007 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.008 local terms energy: -120.126443 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -375.594372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.594372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.594372 (E_RNA) where: Base-Base interactions energy: -258.377 where: short stacking energy: -121.724 Base-Backbone interact. energy: -0.010 local terms energy: -117.207535 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -330.113095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.113095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.113095 (E_RNA) where: Base-Base interactions energy: -221.796 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.298 local terms energy: -108.018362 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -333.277141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.277141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.277141 (E_RNA) where: Base-Base interactions energy: -226.759 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.468 local terms energy: -106.049662 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -27.254 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: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -295.059849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.059849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059849 (E_RNA) where: Base-Base interactions energy: -208.231 where: short stacking energy: -89.058 Base-Backbone interact. energy: -0.758 local terms energy: -86.070609 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -1.859 tors. eta vs tors. theta energy: -20.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -198.484990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.484990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.484990 (E_RNA) where: Base-Base interactions energy: -124.422 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.118 local terms energy: -73.944491 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -6.288 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -113.539925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.539925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.539925 (E_RNA) where: Base-Base interactions energy: -51.822 where: short stacking energy: -33.709 Base-Backbone interact. energy: 0.654 local terms energy: -62.371481 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -115.366673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.366673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.366673 (E_RNA) where: Base-Base interactions energy: -46.308 where: short stacking energy: -24.319 Base-Backbone interact. energy: -0.802 local terms energy: -68.256647 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: 4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -402.079969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.079969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.079969 (E_RNA) where: Base-Base interactions energy: -271.731 where: short stacking energy: -124.229 Base-Backbone interact. energy: -0.168 local terms energy: -130.180906 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -385.538458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.538458 (E_RNA) where: Base-Base interactions energy: -258.410 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.105 local terms energy: -127.023103 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -37.670 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: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -373.246397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.246397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.246397 (E_RNA) where: Base-Base interactions energy: -250.615 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.013 local terms energy: -122.618335 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -358.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.007086 (E_RNA) where: Base-Base interactions energy: -240.946 where: short stacking energy: -110.422 Base-Backbone interact. energy: -0.661 local terms energy: -116.400118 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -336.016393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016393 (E_RNA) where: Base-Base interactions energy: -229.601 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.252 local terms energy: -106.163219 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -310.632211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.632211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632211 (E_RNA) where: Base-Base interactions energy: -214.659 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.944 local terms energy: -95.028910 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -21.825 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: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -310.292833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.292833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.292833 (E_RNA) where: Base-Base interactions energy: -216.313 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.213 local terms energy: -93.766778 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -21.263 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -200.362663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.362663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.362663 (E_RNA) where: Base-Base interactions energy: -117.638 where: short stacking energy: -70.185 Base-Backbone interact. energy: 1.612 local terms energy: -84.336390 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -111.005757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.005757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.005757 (E_RNA) where: Base-Base interactions energy: -44.913 where: short stacking energy: -44.913 Base-Backbone interact. energy: 1.945 local terms energy: -68.037376 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -102.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.760383 (E_RNA) where: Base-Base interactions energy: -42.694 where: short stacking energy: -34.515 Base-Backbone interact. energy: -0.289 local terms energy: -59.777924 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: 3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -392.365573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.365573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.365573 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.459 local terms energy: -129.356813 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -378.774957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.774957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.774957 (E_RNA) where: Base-Base interactions energy: -255.642 where: short stacking energy: -112.041 Base-Backbone interact. energy: -0.726 local terms energy: -122.406935 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -30.226 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -362.527260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.527260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.527260 (E_RNA) where: Base-Base interactions energy: -250.138 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.014 local terms energy: -112.375096 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -352.539092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.539092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.539092 (E_RNA) where: Base-Base interactions energy: -242.666 where: short stacking energy: -99.726 Base-Backbone interact. energy: -0.002 local terms energy: -109.870928 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -328.794176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.794176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.794176 (E_RNA) where: Base-Base interactions energy: -223.197 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.194 local terms energy: -105.403546 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -306.539308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.539308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.539308 (E_RNA) where: Base-Base interactions energy: -205.231 where: short stacking energy: -88.937 Base-Backbone interact. energy: 0.672 local terms energy: -101.979379 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -313.655732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.655732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.655732 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.118 local terms energy: -97.706620 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -211.881903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.881903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.881903 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.321 local terms energy: -72.277680 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.058537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.058537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.058537 (E_RNA) where: Base-Base interactions energy: -51.686 where: short stacking energy: -38.937 Base-Backbone interact. energy: -0.292 local terms energy: -65.080235 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -2.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -119.888054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.888054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.888054 (E_RNA) where: Base-Base interactions energy: -44.158 where: short stacking energy: -29.240 Base-Backbone interact. energy: -1.082 local terms energy: -74.647866 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -388.592819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.592819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592819 (E_RNA) where: Base-Base interactions energy: -265.637 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.045 local terms energy: -122.911722 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.472 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -390.042394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.042394 (E_RNA) where: Base-Base interactions energy: -268.180 where: short stacking energy: -120.142 Base-Backbone interact. energy: -0.427 local terms energy: -121.435953 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -35.994 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: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -371.228889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.228889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.228889 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -100.937 Base-Backbone interact. energy: 0.046 local terms energy: -127.091115 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -344.629664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.629664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.629664 (E_RNA) where: Base-Base interactions energy: -236.604 where: short stacking energy: -94.745 Base-Backbone interact. energy: -0.130 local terms energy: -107.895420 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -29.318 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -352.310663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.310663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.310663 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -107.390 Base-Backbone interact. energy: -0.175 local terms energy: -108.437802 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.982 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -336.813362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.813362 (E_RNA) where: Base-Base interactions energy: -231.373 where: short stacking energy: -104.840 Base-Backbone interact. energy: -1.177 local terms energy: -104.262593 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -263.905915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.905915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.905915 (E_RNA) where: Base-Base interactions energy: -161.387 where: short stacking energy: -72.405 Base-Backbone interact. energy: -0.694 local terms energy: -101.824198 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -200.857466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.857466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.857466 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.560 local terms energy: -92.559174 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -117.081179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.081179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.081179 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -28.600 Base-Backbone interact. energy: -1.139 local terms energy: -68.184360 where: bonds (distance) C4'-P energy: -10.660 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -117.163581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.163581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.163581 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.290 local terms energy: -54.987744 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -405.335406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.335406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.335406 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -115.315 Base-Backbone interact. energy: -0.004 local terms energy: -129.992472 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -21.255 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -385.164950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.164950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.164950 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.006 local terms energy: -121.513519 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -382.779595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.779595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.779595 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.708 local terms energy: -113.934535 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -13.956 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -351.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.659805 (E_RNA) where: Base-Base interactions energy: -244.835 where: short stacking energy: -94.298 Base-Backbone interact. energy: -0.089 local terms energy: -106.735916 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -353.860410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.860410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.860410 (E_RNA) where: Base-Base interactions energy: -238.502 where: short stacking energy: -110.895 Base-Backbone interact. energy: -0.080 local terms energy: -115.278815 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -314.369912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.369912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.369912 (E_RNA) where: Base-Base interactions energy: -205.069 where: short stacking energy: -85.661 Base-Backbone interact. energy: 0.000 local terms energy: -109.300780 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -28.042 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -195.922831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.922831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.922831 (E_RNA) where: Base-Base interactions energy: -101.374 where: short stacking energy: -58.914 Base-Backbone interact. energy: 0.231 local terms energy: -94.779385 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -18.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -210.359674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.359674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.359674 (E_RNA) where: Base-Base interactions energy: -128.485 where: short stacking energy: -53.173 Base-Backbone interact. energy: -1.021 local terms energy: -80.854113 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -116.229213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.229213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.229213 (E_RNA) where: Base-Base interactions energy: -51.175 where: short stacking energy: -37.058 Base-Backbone interact. energy: -0.939 local terms energy: -64.115350 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -107.336009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.336009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.336009 (E_RNA) where: Base-Base interactions energy: -39.713 where: short stacking energy: -33.083 Base-Backbone interact. energy: 1.960 local terms energy: -69.583542 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -378.448409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.448409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.448409 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -118.440 Base-Backbone interact. energy: -0.485 local terms energy: -124.686607 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -392.165054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.165054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.165054 (E_RNA) where: Base-Base interactions energy: -258.436 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.062 local terms energy: -133.666286 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.699 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -379.443699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.443699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.443699 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -117.808 Base-Backbone interact. energy: 0.082 local terms energy: -123.358229 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -33.046 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: 181 Temperature: 1.050000 Total energy: -381.943579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.943579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.943579 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.130 local terms energy: -121.904290 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -333.424428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.424428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.424428 (E_RNA) where: Base-Base interactions energy: -225.345 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.099 local terms energy: -107.980241 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -323.283085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.283085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.283085 (E_RNA) where: Base-Base interactions energy: -216.372 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.614 local terms energy: -106.296843 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -198.156569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.156569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.156569 (E_RNA) where: Base-Base interactions energy: -120.707 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.962 local terms energy: -76.487822 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -13.590 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: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -203.765508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.765508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.765508 (E_RNA) where: Base-Base interactions energy: -117.498 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.960 local terms energy: -85.306660 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -176.253196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.253196 (E_RNA) where: Base-Base interactions energy: -108.902 where: short stacking energy: -61.656 Base-Backbone interact. energy: -0.336 local terms energy: -67.015089 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -113.528247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.528247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.528247 (E_RNA) where: Base-Base interactions energy: -45.616 where: short stacking energy: -27.640 Base-Backbone interact. energy: 1.287 local terms energy: -69.199650 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: 5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -387.390951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.390951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.390951 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.288 local terms energy: -129.591870 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -393.356726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.356726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356726 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.214 local terms energy: -131.766414 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -371.919015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.919015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.919015 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -115.031 Base-Backbone interact. energy: -1.857 local terms energy: -114.677376 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -373.795538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.795538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.795538 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.701 local terms energy: -124.395962 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -326.554359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.554359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.554359 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -104.266 Base-Backbone interact. energy: -1.282 local terms energy: -100.279936 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -331.760648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.760648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.760648 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -94.332 Base-Backbone interact. energy: -0.075 local terms energy: -102.157784 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -15.751 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: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -224.269961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.269961 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.118 local terms energy: -87.030063 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -181.379352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.379352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.379352 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -61.902 Base-Backbone interact. energy: -0.646 local terms energy: -74.636629 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -15.703 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: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -185.406905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.406905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.406905 (E_RNA) where: Base-Base interactions energy: -100.688 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.276 local terms energy: -84.443087 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -116.330211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.330211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.330211 (E_RNA) where: Base-Base interactions energy: -46.635 where: short stacking energy: -28.963 Base-Backbone interact. energy: 0.211 local terms energy: -69.905969 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -15.745 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -388.743533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.743533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743533 (E_RNA) where: Base-Base interactions energy: -262.667 where: short stacking energy: -110.206 Base-Backbone interact. energy: -1.388 local terms energy: -124.689004 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -38.694 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -383.669866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.669866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.669866 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -120.381 Base-Backbone interact. energy: 0.566 local terms energy: -115.397046 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -368.420992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.420992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.420992 (E_RNA) where: Base-Base interactions energy: -252.352 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.161 local terms energy: -115.907471 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -372.167668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.167668 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.023 local terms energy: -107.276385 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.718 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -324.056973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.056973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.056973 (E_RNA) where: Base-Base interactions energy: -217.777 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.888 local terms energy: -105.391835 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -25.761 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: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -332.816844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.816844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816844 (E_RNA) where: Base-Base interactions energy: -225.134 where: short stacking energy: -101.158 Base-Backbone interact. energy: -0.002 local terms energy: -107.680374 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -14.939 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -249.713298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.713298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.713298 (E_RNA) where: Base-Base interactions energy: -160.575 where: short stacking energy: -65.180 Base-Backbone interact. energy: -1.151 local terms energy: -87.987206 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -165.545227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.545227 (E_RNA) where: Base-Base interactions energy: -100.676 where: short stacking energy: -48.821 Base-Backbone interact. energy: 3.814 local terms energy: -68.682707 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -190.193275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.193275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.193275 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -51.213 Base-Backbone interact. energy: -0.429 local terms energy: -78.286174 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -108.552359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.552359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.552359 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -40.099 Base-Backbone interact. energy: 2.585 local terms energy: -66.919891 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -397.217419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.217419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.217419 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.693 local terms energy: -134.770309 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.945 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -381.242036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.242036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.242036 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -113.909 Base-Backbone interact. energy: -0.080 local terms energy: -127.315453 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -378.626574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.626574 (E_RNA) where: Base-Base interactions energy: -253.796 where: short stacking energy: -115.863 Base-Backbone interact. energy: 2.300 local terms energy: -127.131028 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -13.442 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: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -369.225041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.225041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.225041 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.414 local terms energy: -116.460546 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -17.205 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -326.597423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597423 (E_RNA) where: Base-Base interactions energy: -222.758 where: short stacking energy: -92.007 Base-Backbone interact. energy: -0.783 local terms energy: -103.055564 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -26.211 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: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -324.991929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.991929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.991929 (E_RNA) where: Base-Base interactions energy: -225.152 where: short stacking energy: -95.032 Base-Backbone interact. energy: -0.076 local terms energy: -99.763798 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -26.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -250.763968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.763968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.763968 (E_RNA) where: Base-Base interactions energy: -158.716 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.960 local terms energy: -91.087903 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -169.961838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.961838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.961838 (E_RNA) where: Base-Base interactions energy: -95.019 where: short stacking energy: -52.704 Base-Backbone interact. energy: 0.007 local terms energy: -74.949623 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -183.248362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.248362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.248362 (E_RNA) where: Base-Base interactions energy: -106.363 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.008 local terms energy: -76.877421 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -9.229 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -108.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.140097 (E_RNA) where: Base-Base interactions energy: -45.846 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.143 local terms energy: -62.150970 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -392.941978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.941978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.941978 (E_RNA) where: Base-Base interactions energy: -259.570 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.052 local terms energy: -133.320205 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -376.377429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.377429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.377429 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.003 local terms energy: -120.215312 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -380.137002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.137002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.137002 (E_RNA) where: Base-Base interactions energy: -257.641 where: short stacking energy: -110.697 Base-Backbone interact. energy: -0.609 local terms energy: -121.887618 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.785 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -364.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527536 (E_RNA) where: Base-Base interactions energy: -250.090 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.152 local terms energy: -114.285245 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -34.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -327.615124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.615124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.615124 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -95.185 Base-Backbone interact. energy: -0.182 local terms energy: -103.712817 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -27.501 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: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -329.688287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.688287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.688287 (E_RNA) where: Base-Base interactions energy: -220.953 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.002 local terms energy: -108.733338 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -265.908939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.908939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.908939 (E_RNA) where: Base-Base interactions energy: -166.718 where: short stacking energy: -81.405 Base-Backbone interact. energy: -0.127 local terms energy: -99.063205 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -21.777 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -185.138436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.138436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.138436 (E_RNA) where: Base-Base interactions energy: -101.134 where: short stacking energy: -61.413 Base-Backbone interact. energy: -0.259 local terms energy: -83.745004 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -127.178365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.178365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.178365 (E_RNA) where: Base-Base interactions energy: -54.815 where: short stacking energy: -47.539 Base-Backbone interact. energy: -0.135 local terms energy: -72.228354 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -107.922323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.922323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.922323 (E_RNA) where: Base-Base interactions energy: -35.863 where: short stacking energy: -35.296 Base-Backbone interact. energy: -0.310 local terms energy: -71.749843 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -387.576890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.576890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.576890 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -115.011 Base-Backbone interact. energy: -1.584 local terms energy: -126.527522 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.803 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: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -386.542900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.542900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.542900 (E_RNA) where: Base-Base interactions energy: -258.218 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.000 local terms energy: -128.324371 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -31.975 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -379.218647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.218647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.218647 (E_RNA) where: Base-Base interactions energy: -257.657 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.549 local terms energy: -121.013326 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -365.401336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.401336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.401336 (E_RNA) where: Base-Base interactions energy: -243.715 where: short stacking energy: -107.661 Base-Backbone interact. energy: -0.022 local terms energy: -121.664076 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -323.371785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371785 (E_RNA) where: Base-Base interactions energy: -221.079 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.041 local terms energy: -102.251796 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -318.038981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.038981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.038981 (E_RNA) where: Base-Base interactions energy: -211.022 where: short stacking energy: -97.942 Base-Backbone interact. energy: -0.793 local terms energy: -106.223969 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -265.163395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.163395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.163395 (E_RNA) where: Base-Base interactions energy: -162.025 where: short stacking energy: -73.923 Base-Backbone interact. energy: -0.086 local terms energy: -103.051514 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -22.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -198.572039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.572039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.572039 (E_RNA) where: Base-Base interactions energy: -114.423 where: short stacking energy: -67.234 Base-Backbone interact. energy: 0.075 local terms energy: -84.224075 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -126.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.254270 (E_RNA) where: Base-Base interactions energy: -53.348 where: short stacking energy: -33.128 Base-Backbone interact. energy: 0.247 local terms energy: -73.152609 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -106.176793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.176793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.176793 (E_RNA) where: Base-Base interactions energy: -41.588 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.285 local terms energy: -64.303940 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -7.922 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: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -392.090923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.090923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.090923 (E_RNA) where: Base-Base interactions energy: -261.696 where: short stacking energy: -123.005 Base-Backbone interact. energy: -0.059 local terms energy: -130.336530 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -39.469 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: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -386.092681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.092681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.092681 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.005 local terms energy: -125.456051 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -382.546721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.546721 (E_RNA) where: Base-Base interactions energy: -259.993 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.016 local terms energy: -122.537782 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -13.940 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: 187 Temperature: 1.050000 Total energy: -363.787273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.787273 (E_RNA) where: Base-Base interactions energy: -244.733 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.332 local terms energy: -118.722471 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -321.668026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.668026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.668026 (E_RNA) where: Base-Base interactions energy: -219.749 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.184 local terms energy: -101.734779 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -337.336465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.336465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.336465 (E_RNA) where: Base-Base interactions energy: -230.426 where: short stacking energy: -97.389 Base-Backbone interact. energy: -0.156 local terms energy: -106.754176 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -28.667 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -269.984006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.984006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.984006 (E_RNA) where: Base-Base interactions energy: -185.189 where: short stacking energy: -75.940 Base-Backbone interact. energy: -0.907 local terms energy: -83.887810 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -193.958633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.958633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.958633 (E_RNA) where: Base-Base interactions energy: -107.871 where: short stacking energy: -63.070 Base-Backbone interact. energy: -0.106 local terms energy: -85.981525 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -114.050619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.050619 (E_RNA) where: Base-Base interactions energy: -42.319 where: short stacking energy: -42.319 Base-Backbone interact. energy: -0.030 local terms energy: -71.702364 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -104.413204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.413204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.413204 (E_RNA) where: Base-Base interactions energy: -49.268 where: short stacking energy: -33.420 Base-Backbone interact. energy: -0.333 local terms energy: -54.811817 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: 1.990 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -394.117727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.117727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.117727 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.001 local terms energy: -134.489880 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -383.352321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.352321 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -110.505 Base-Backbone interact. energy: 0.462 local terms energy: -125.130009 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -375.039863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.039863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.039863 (E_RNA) where: Base-Base interactions energy: -258.161 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.058 local terms energy: -116.820699 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -376.234856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.234856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.234856 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.287 local terms energy: -112.678093 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -332.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.777333 (E_RNA) where: Base-Base interactions energy: -230.418 where: short stacking energy: -84.282 Base-Backbone interact. energy: -0.309 local terms energy: -102.050240 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -25.779 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: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -331.994234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.994234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994234 (E_RNA) where: Base-Base interactions energy: -230.367 where: short stacking energy: -98.273 Base-Backbone interact. energy: 0.698 local terms energy: -102.325226 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -270.813717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.813717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.813717 (E_RNA) where: Base-Base interactions energy: -175.996 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.451 local terms energy: -94.366708 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -178.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.944512 (E_RNA) where: Base-Base interactions energy: -92.249 where: short stacking energy: -54.131 Base-Backbone interact. energy: -0.887 local terms energy: -85.809182 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -11.598 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: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -135.128494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.128494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.128494 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -52.836 Base-Backbone interact. energy: -0.262 local terms energy: -73.756966 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -8.740 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: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -108.816604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.816604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.816604 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -28.380 Base-Backbone interact. energy: -0.335 local terms energy: -68.322682 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -2.535 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -390.267718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.267718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.267718 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -120.060 Base-Backbone interact. energy: -0.062 local terms energy: -124.680339 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -384.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754067 (E_RNA) where: Base-Base interactions energy: -262.229 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.706 local terms energy: -121.818771 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -35.637 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -370.525567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.525567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.525567 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -107.344 Base-Backbone interact. energy: -0.141 local terms energy: -118.337443 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -369.908190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.908190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.908190 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -115.994 Base-Backbone interact. energy: -0.744 local terms energy: -109.074190 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -328.173620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173620 (E_RNA) where: Base-Base interactions energy: -225.562 where: short stacking energy: -95.433 Base-Backbone interact. energy: -0.079 local terms energy: -102.532622 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -318.910242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.910242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.910242 (E_RNA) where: Base-Base interactions energy: -214.278 where: short stacking energy: -92.915 Base-Backbone interact. energy: -0.194 local terms energy: -104.437975 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -267.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710788 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.460 local terms energy: -89.885242 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -13.322 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: 189 Temperature: 1.250000 Total energy: -127.241288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.241288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.241288 (E_RNA) where: Base-Base interactions energy: -51.536 where: short stacking energy: -39.406 Base-Backbone interact. energy: -0.422 local terms energy: -75.282991 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -130.759876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.759876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.759876 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -43.486 Base-Backbone interact. energy: -0.463 local terms energy: -80.364048 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -9.945 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -123.068292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.068292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.068292 (E_RNA) where: Base-Base interactions energy: -46.916 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.151 local terms energy: -76.000645 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -396.681152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.681152 (E_RNA) where: Base-Base interactions energy: -269.278 where: short stacking energy: -127.307 Base-Backbone interact. energy: -1.049 local terms energy: -126.354037 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -384.929869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.929869 (E_RNA) where: Base-Base interactions energy: -258.932 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.006 local terms energy: -125.991857 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -16.556 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -369.865358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.865358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.865358 (E_RNA) where: Base-Base interactions energy: -253.570 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.089 local terms energy: -116.206290 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -363.074431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.074431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.074431 (E_RNA) where: Base-Base interactions energy: -242.249 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.000 local terms energy: -120.824450 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -33.840 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: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -322.861390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.861390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.861390 (E_RNA) where: Base-Base interactions energy: -226.117 where: short stacking energy: -91.119 Base-Backbone interact. energy: -0.124 local terms energy: -96.620543 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -339.594151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.594151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.594151 (E_RNA) where: Base-Base interactions energy: -221.340 where: short stacking energy: -96.472 Base-Backbone interact. energy: -0.188 local terms energy: -118.066419 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -288.803769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.803769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.803769 (E_RNA) where: Base-Base interactions energy: -207.600 where: short stacking energy: -79.815 Base-Backbone interact. energy: -1.071 local terms energy: -80.133547 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -142.819578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.819578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.819578 (E_RNA) where: Base-Base interactions energy: -58.860 where: short stacking energy: -43.007 Base-Backbone interact. energy: -0.433 local terms energy: -83.526602 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -7.799 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -122.333198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333198 (E_RNA) where: Base-Base interactions energy: -51.955 where: short stacking energy: -43.460 Base-Backbone interact. energy: -0.151 local terms energy: -70.226474 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -5.127 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -102.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.020399 (E_RNA) where: Base-Base interactions energy: -34.108 where: short stacking energy: -20.203 Base-Backbone interact. energy: -0.739 local terms energy: -67.173212 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -13.571 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: 5.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -398.023584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023584 (E_RNA) where: Base-Base interactions energy: -270.747 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.004 local terms energy: -127.272599 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -34.855 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: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -393.213864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.213864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.213864 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -113.653 Base-Backbone interact. energy: 0.034 local terms energy: -127.377566 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -370.474469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.474469 (E_RNA) where: Base-Base interactions energy: -244.613 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.385 local terms energy: -125.476776 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -347.526340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.526340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.526340 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.074 local terms energy: -100.084116 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -22.248 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: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -372.274851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.274851 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.001 local terms energy: -115.408866 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -33.566 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -322.002313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.002313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.002313 (E_RNA) where: Base-Base interactions energy: -224.987 where: short stacking energy: -93.877 Base-Backbone interact. energy: -0.371 local terms energy: -96.644380 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -322.840479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.840479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.840479 (E_RNA) where: Base-Base interactions energy: -213.158 where: short stacking energy: -90.152 Base-Backbone interact. energy: -0.005 local terms energy: -109.677834 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -29.476 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: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -120.713840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.713840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.713840 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -40.854 Base-Backbone interact. energy: -0.871 local terms energy: -70.788430 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -124.612333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.612333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.612333 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -37.873 Base-Backbone interact. energy: -0.462 local terms energy: -79.503532 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -98.444260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.444260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.444260 (E_RNA) where: Base-Base interactions energy: -33.098 where: short stacking energy: -19.149 Base-Backbone interact. energy: 0.313 local terms energy: -65.659574 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -398.328734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.328734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.328734 (E_RNA) where: Base-Base interactions energy: -272.437 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.283 local terms energy: -125.608876 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -396.126079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.126079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.126079 (E_RNA) where: Base-Base interactions energy: -276.011 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.017 local terms energy: -120.098530 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -349.275131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.275131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.275131 (E_RNA) where: Base-Base interactions energy: -236.843 where: short stacking energy: -100.704 Base-Backbone interact. energy: 3.047 local terms energy: -115.479355 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -19.049 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: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -353.174776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.174776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.174776 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -99.289 Base-Backbone interact. energy: -0.029 local terms energy: -112.450693 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -358.915989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.915989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.915989 (E_RNA) where: Base-Base interactions energy: -249.770 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.099 local terms energy: -109.047315 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -310.822792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.822792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.822792 (E_RNA) where: Base-Base interactions energy: -208.840 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.418 local terms energy: -101.564559 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -313.302253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.302253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.302253 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.905 local terms energy: -107.016560 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -109.112337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.112337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.112337 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -31.764 Base-Backbone interact. energy: 0.229 local terms energy: -72.706426 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -110.622189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.622189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.622189 (E_RNA) where: Base-Base interactions energy: -33.138 where: short stacking energy: -33.245 Base-Backbone interact. energy: 0.088 local terms energy: -77.572322 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: 1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -110.907496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.907496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.907496 (E_RNA) where: Base-Base interactions energy: -30.970 where: short stacking energy: -22.990 Base-Backbone interact. energy: 2.007 local terms energy: -81.944427 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -397.256979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.256979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.256979 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -123.376 Base-Backbone interact. energy: -0.360 local terms energy: -123.009244 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -35.781 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: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -388.875722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.875722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.875722 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.155 local terms energy: -117.140078 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -338.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.574208 (E_RNA) where: Base-Base interactions energy: -224.654 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.846 local terms energy: -113.074487 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -26.824 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: 193 Temperature: 1.050000 Total energy: -369.669774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.669774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.669774 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.016 local terms energy: -123.410173 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -357.358657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.358657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.358657 (E_RNA) where: Base-Base interactions energy: -242.547 where: short stacking energy: -96.039 Base-Backbone interact. energy: -0.023 local terms energy: -114.788782 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -302.019738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019738 (E_RNA) where: Base-Base interactions energy: -202.246 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.317 local terms energy: -99.456786 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -302.325673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.325673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.325673 (E_RNA) where: Base-Base interactions energy: -204.124 where: short stacking energy: -80.773 Base-Backbone interact. energy: -0.307 local terms energy: -97.894041 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -122.015324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.015324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.015324 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -39.243 Base-Backbone interact. energy: 0.158 local terms energy: -82.447259 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -108.603027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.603027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.603027 (E_RNA) where: Base-Base interactions energy: -42.339 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.736 local terms energy: -65.527592 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -9.239 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -105.768077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.768077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.768077 (E_RNA) where: Base-Base interactions energy: -36.294 where: short stacking energy: -32.489 Base-Backbone interact. energy: 0.684 local terms energy: -70.157482 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -389.352701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.352701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.352701 (E_RNA) where: Base-Base interactions energy: -262.900 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.023 local terms energy: -126.429765 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.353 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -383.920623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.920623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.920623 (E_RNA) where: Base-Base interactions energy: -258.821 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.034 local terms energy: -125.065196 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -36.200 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: 194 Temperature: 1.000000 Total energy: -377.414358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.414358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.414358 (E_RNA) where: Base-Base interactions energy: -263.207 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.268 local terms energy: -113.939592 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -35.753 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -327.837716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.837716 (E_RNA) where: Base-Base interactions energy: -228.251 where: short stacking energy: -94.624 Base-Backbone interact. energy: 0.311 local terms energy: -99.898391 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -364.886611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.886611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.886611 (E_RNA) where: Base-Base interactions energy: -245.027 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.044 local terms energy: -119.815131 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.913 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: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -324.394827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.394827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.394827 (E_RNA) where: Base-Base interactions energy: -226.509 where: short stacking energy: -91.817 Base-Backbone interact. energy: 0.520 local terms energy: -98.405913 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -306.772401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.772401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.772401 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -89.932 Base-Backbone interact. energy: -0.513 local terms energy: -102.557351 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -23.615 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: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -122.753653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.753653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.753653 (E_RNA) where: Base-Base interactions energy: -67.895 where: short stacking energy: -29.843 Base-Backbone interact. energy: -1.854 local terms energy: -53.003853 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: 8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -117.736145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.736145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.736145 (E_RNA) where: Base-Base interactions energy: -50.745 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.738 local terms energy: -66.253120 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: 1.137 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -102.755240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.755240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.755240 (E_RNA) where: Base-Base interactions energy: -32.612 where: short stacking energy: -32.612 Base-Backbone interact. energy: 1.542 local terms energy: -71.684985 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -396.692491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.692491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.692491 (E_RNA) where: Base-Base interactions energy: -272.105 where: short stacking energy: -124.072 Base-Backbone interact. energy: -0.792 local terms energy: -123.795967 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -388.784504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784504 (E_RNA) where: Base-Base interactions energy: -264.298 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.054 local terms energy: -124.432020 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -377.026589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026589 (E_RNA) where: Base-Base interactions energy: -256.898 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.261 local terms energy: -119.867918 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -363.726895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.726895 (E_RNA) where: Base-Base interactions energy: -244.232 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.227 local terms energy: -119.268081 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -312.052224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.052224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.052224 (E_RNA) where: Base-Base interactions energy: -214.854 where: short stacking energy: -95.096 Base-Backbone interact. energy: -0.093 local terms energy: -97.104332 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -308.151777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.151777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.151777 (E_RNA) where: Base-Base interactions energy: -205.778 where: short stacking energy: -94.449 Base-Backbone interact. energy: -1.537 local terms energy: -100.837617 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -287.978973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.978973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.978973 (E_RNA) where: Base-Base interactions energy: -193.006 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.038 local terms energy: -94.934830 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -25.259 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: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -134.775184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.775184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.775184 (E_RNA) where: Base-Base interactions energy: -67.207 where: short stacking energy: -39.940 Base-Backbone interact. energy: 0.788 local terms energy: -68.356076 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: 0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -136.671035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.671035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.671035 (E_RNA) where: Base-Base interactions energy: -54.581 where: short stacking energy: -52.480 Base-Backbone interact. energy: 1.249 local terms energy: -83.339329 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -108.058871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.058871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.058871 (E_RNA) where: Base-Base interactions energy: -32.624 where: short stacking energy: -31.759 Base-Backbone interact. energy: -1.169 local terms energy: -74.266189 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -2.019 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: 196 Temperature: 0.900000 Total energy: -397.236408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.236408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.236408 (E_RNA) where: Base-Base interactions energy: -269.533 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.619 local terms energy: -127.084164 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -385.553089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.553089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.553089 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -121.255 Base-Backbone interact. energy: 0.101 local terms energy: -123.573514 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -375.103653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.103653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.103653 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.032 local terms energy: -120.375637 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -370.874392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.874392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.874392 (E_RNA) where: Base-Base interactions energy: -254.526 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.305 local terms energy: -116.043819 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -318.917544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.917544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.917544 (E_RNA) where: Base-Base interactions energy: -208.370 where: short stacking energy: -89.401 Base-Backbone interact. energy: -0.951 local terms energy: -109.597018 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -303.032903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032903 (E_RNA) where: Base-Base interactions energy: -200.907 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.023 local terms energy: -102.102754 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -284.573625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.573625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.573625 (E_RNA) where: Base-Base interactions energy: -183.189 where: short stacking energy: -88.543 Base-Backbone interact. energy: -0.385 local terms energy: -100.999493 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -23.536 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -116.980120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.980120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.980120 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -38.954 Base-Backbone interact. energy: -0.161 local terms energy: -77.865290 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -112.325316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.325316 (E_RNA) where: Base-Base interactions energy: -39.499 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.017 local terms energy: -72.809575 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -3.994 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -116.173618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.173618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.173618 (E_RNA) where: Base-Base interactions energy: -39.605 where: short stacking energy: -36.267 Base-Backbone interact. energy: -0.339 local terms energy: -76.229748 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -9.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -393.647139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.647139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.647139 (E_RNA) where: Base-Base interactions energy: -270.172 where: short stacking energy: -123.308 Base-Backbone interact. energy: -1.051 local terms energy: -122.424922 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -384.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.095929 (E_RNA) where: Base-Base interactions energy: -264.816 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.002 local terms energy: -119.277040 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -35.051 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: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -389.664934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.664934 (E_RNA) where: Base-Base interactions energy: -264.456 where: short stacking energy: -120.904 Base-Backbone interact. energy: -1.462 local terms energy: -123.746596 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -374.163793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.163793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.163793 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.165 local terms energy: -114.182681 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.995 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: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -318.759100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.759100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.759100 (E_RNA) where: Base-Base interactions energy: -218.145 where: short stacking energy: -97.294 Base-Backbone interact. energy: -0.092 local terms energy: -100.522189 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -25.811 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -306.205550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.205550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.205550 (E_RNA) where: Base-Base interactions energy: -203.459 where: short stacking energy: -85.182 Base-Backbone interact. energy: -0.210 local terms energy: -102.536681 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -247.727917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.727917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.727917 (E_RNA) where: Base-Base interactions energy: -159.060 where: short stacking energy: -72.921 Base-Backbone interact. energy: 0.906 local terms energy: -89.573356 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -138.558562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.558562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.558562 (E_RNA) where: Base-Base interactions energy: -51.801 where: short stacking energy: -50.022 Base-Backbone interact. energy: -0.133 local terms energy: -86.625300 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -120.313334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.313334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.313334 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -35.539 Base-Backbone interact. energy: -0.913 local terms energy: -64.114363 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -107.521701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.521701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.521701 (E_RNA) where: Base-Base interactions energy: -53.026 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.572 local terms energy: -53.923735 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 5.442 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: 198 Temperature: 0.900000 Total energy: -397.441029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.441029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.441029 (E_RNA) where: Base-Base interactions energy: -265.540 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.001 local terms energy: -131.900330 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -382.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.209420 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.459 local terms energy: -111.819774 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -370.539114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.539114 (E_RNA) where: Base-Base interactions energy: -247.033 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.305 local terms energy: -123.201159 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -17.273 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -378.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.632138 (E_RNA) where: Base-Base interactions energy: -260.316 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.043 local terms energy: -118.273667 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -323.384531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.384531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.384531 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -84.173 Base-Backbone interact. energy: -0.008 local terms energy: -107.948659 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -21.578 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -315.358184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.358184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.358184 (E_RNA) where: Base-Base interactions energy: -221.320 where: short stacking energy: -86.425 Base-Backbone interact. energy: -0.049 local terms energy: -93.988407 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -270.705153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.705153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.705153 (E_RNA) where: Base-Base interactions energy: -188.252 where: short stacking energy: -77.892 Base-Backbone interact. energy: -0.642 local terms energy: -81.810973 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -1.794 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -132.419758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.419758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.419758 (E_RNA) where: Base-Base interactions energy: -47.646 where: short stacking energy: -42.778 Base-Backbone interact. energy: 0.073 local terms energy: -84.846563 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -7.368 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -113.224700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224700 (E_RNA) where: Base-Base interactions energy: -50.320 where: short stacking energy: -33.992 Base-Backbone interact. energy: -1.223 local terms energy: -61.682484 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -97.963497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.963497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.963497 (E_RNA) where: Base-Base interactions energy: -24.613 where: short stacking energy: -24.613 Base-Backbone interact. energy: -0.302 local terms energy: -73.048307 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 2.480 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -396.881410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.881410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881410 (E_RNA) where: Base-Base interactions energy: -272.011 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.960 local terms energy: -123.909726 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -388.711675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.711675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711675 (E_RNA) where: Base-Base interactions energy: -263.620 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.333 local terms energy: -124.759230 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.211 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -376.956411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.956411 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.032 local terms energy: -119.151290 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.440 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: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -375.885960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.885960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885960 (E_RNA) where: Base-Base interactions energy: -253.221 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.639 local terms energy: -122.025979 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -313.788626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.788626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.788626 (E_RNA) where: Base-Base interactions energy: -205.032 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.908 local terms energy: -107.848168 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -316.182027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.182027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.182027 (E_RNA) where: Base-Base interactions energy: -208.307 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.049 local terms energy: -107.826391 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -28.552 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -309.042936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.042936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.042936 (E_RNA) where: Base-Base interactions energy: -216.656 where: short stacking energy: -89.311 Base-Backbone interact. energy: 0.330 local terms energy: -92.717402 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -24.226 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: 199 Temperature: 1.250000 Total energy: -117.437672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.437672 (E_RNA) where: Base-Base interactions energy: -46.758 where: short stacking energy: -43.534 Base-Backbone interact. energy: -0.404 local terms energy: -70.275801 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -115.773788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.773788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.773788 (E_RNA) where: Base-Base interactions energy: -47.736 where: short stacking energy: -35.601 Base-Backbone interact. energy: -0.002 local terms energy: -68.035626 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -135.233486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.233486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.233486 (E_RNA) where: Base-Base interactions energy: -73.699 where: short stacking energy: -47.949 Base-Backbone interact. energy: -0.699 local terms energy: -60.835882 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: 3.152 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -393.130340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.130340 (E_RNA) where: Base-Base interactions energy: -266.097 where: short stacking energy: -120.519 Base-Backbone interact. energy: -0.002 local terms energy: -127.031189 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -373.732475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.732475 (E_RNA) where: Base-Base interactions energy: -251.130 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.157 local terms energy: -122.445626 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -387.595861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.595861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.595861 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.806 local terms energy: -124.206631 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -380.936927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.936927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.936927 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -111.126 Base-Backbone interact. energy: -1.291 local terms energy: -123.476844 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -318.062714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.062714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.062714 (E_RNA) where: Base-Base interactions energy: -218.197 where: short stacking energy: -84.363 Base-Backbone interact. energy: -0.353 local terms energy: -99.513091 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -27.621 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -305.408198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.408198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.408198 (E_RNA) where: Base-Base interactions energy: -201.937 where: short stacking energy: -85.552 Base-Backbone interact. energy: -1.265 local terms energy: -102.206032 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -25.431 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -317.474457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.474457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.474457 (E_RNA) where: Base-Base interactions energy: -216.453 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.026 local terms energy: -100.995577 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -120.487304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.487304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.487304 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -37.600 Base-Backbone interact. energy: -0.278 local terms energy: -67.730134 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: 0.368 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: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -163.388300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.388300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.388300 (E_RNA) where: Base-Base interactions energy: -79.966 where: short stacking energy: -49.062 Base-Backbone interact. energy: -2.105 local terms energy: -81.317461 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -119.752510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.752510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.752510 (E_RNA) where: Base-Base interactions energy: -49.977 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.087 local terms energy: -69.689312 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -399.568030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.568030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.568030 (E_RNA) where: Base-Base interactions energy: -273.088 where: short stacking energy: -124.728 Base-Backbone interact. energy: -0.098 local terms energy: -126.382407 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -375.549361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.549361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.549361 (E_RNA) where: Base-Base interactions energy: -249.036 where: short stacking energy: -107.115 Base-Backbone interact. energy: 0.576 local terms energy: -127.089476 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -371.074504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074504 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -108.622 Base-Backbone interact. energy: -0.005 local terms energy: -124.108469 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -379.795989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.795989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.795989 (E_RNA) where: Base-Base interactions energy: -247.274 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.042 local terms energy: -132.479990 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -22.716 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -320.296729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.296729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.296729 (E_RNA) where: Base-Base interactions energy: -207.136 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.588 local terms energy: -112.572626 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -27.273 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: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -298.123133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.123133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.123133 (E_RNA) where: Base-Base interactions energy: -201.291 where: short stacking energy: -87.289 Base-Backbone interact. energy: 0.896 local terms energy: -97.729008 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -289.762769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.762769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.762769 (E_RNA) where: Base-Base interactions energy: -186.953 where: short stacking energy: -78.907 Base-Backbone interact. energy: -1.244 local terms energy: -101.565868 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -167.054166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.054166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054166 (E_RNA) where: Base-Base interactions energy: -92.736 where: short stacking energy: -57.059 Base-Backbone interact. energy: -0.269 local terms energy: -74.049214 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -8.061 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: 201 Temperature: 1.300000 Total energy: -102.351078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.351078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.351078 (E_RNA) where: Base-Base interactions energy: -34.957 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.339 local terms energy: -67.055010 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -108.116406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.116406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.116406 (E_RNA) where: Base-Base interactions energy: -40.363 where: short stacking energy: -35.642 Base-Backbone interact. energy: -0.147 local terms energy: -67.606958 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -4.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -393.111264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111264 (E_RNA) where: Base-Base interactions energy: -261.459 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.057 local terms energy: -131.594410 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -380.417805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417805 (E_RNA) where: Base-Base interactions energy: -251.434 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.066 local terms energy: -128.917745 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -37.812 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: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -386.711205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.711205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.711205 (E_RNA) where: Base-Base interactions energy: -266.677 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.642 local terms energy: -119.392294 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -376.807174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.807174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.807174 (E_RNA) where: Base-Base interactions energy: -265.532 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.003 local terms energy: -111.272668 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -12.527 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -326.523294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.523294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.523294 (E_RNA) where: Base-Base interactions energy: -216.923 where: short stacking energy: -93.928 Base-Backbone interact. energy: -0.543 local terms energy: -109.057067 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -13.956 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -304.261352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.261352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.261352 (E_RNA) where: Base-Base interactions energy: -198.790 where: short stacking energy: -72.463 Base-Backbone interact. energy: 0.487 local terms energy: -105.957901 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -259.228096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.228096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.228096 (E_RNA) where: Base-Base interactions energy: -156.998 where: short stacking energy: -71.376 Base-Backbone interact. energy: -0.348 local terms energy: -101.882888 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -18.204 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: 202 Temperature: 1.250000 Total energy: -118.635490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.635490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.635490 (E_RNA) where: Base-Base interactions energy: -50.801 where: short stacking energy: -43.372 Base-Backbone interact. energy: 0.109 local terms energy: -67.942948 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -7.340 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -121.031861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.031861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.031861 (E_RNA) where: Base-Base interactions energy: -48.700 where: short stacking energy: -42.570 Base-Backbone interact. energy: -1.239 local terms energy: -71.092657 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -12.620 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -114.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.852651 (E_RNA) where: Base-Base interactions energy: -36.750 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.551 local terms energy: -77.551643 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: 4.696 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: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -390.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.628399 (E_RNA) where: Base-Base interactions energy: -269.492 where: short stacking energy: -117.737 Base-Backbone interact. energy: -0.086 local terms energy: -121.049866 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.070 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: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -392.125251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.125251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.125251 (E_RNA) where: Base-Base interactions energy: -265.662 where: short stacking energy: -128.014 Base-Backbone interact. energy: -0.054 local terms energy: -126.408734 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.904 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -376.177894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.177894 (E_RNA) where: Base-Base interactions energy: -246.573 where: short stacking energy: -111.010 Base-Backbone interact. energy: -0.292 local terms energy: -129.313105 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.183 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -378.934229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.934229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.934229 (E_RNA) where: Base-Base interactions energy: -259.124 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.170 local terms energy: -119.640179 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -322.263298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.263298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.263298 (E_RNA) where: Base-Base interactions energy: -218.335 where: short stacking energy: -89.935 Base-Backbone interact. energy: 0.010 local terms energy: -103.938207 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -249.841181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.841181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.841181 (E_RNA) where: Base-Base interactions energy: -160.353 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.180 local terms energy: -89.308777 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -292.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.018798 (E_RNA) where: Base-Base interactions energy: -187.390 where: short stacking energy: -82.314 Base-Backbone interact. energy: -1.186 local terms energy: -103.442514 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -25.619 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: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -122.623579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.623579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.623579 (E_RNA) where: Base-Base interactions energy: -56.853 where: short stacking energy: -45.543 Base-Backbone interact. energy: 0.511 local terms energy: -66.281018 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -125.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.255775 (E_RNA) where: Base-Base interactions energy: -44.567 where: short stacking energy: -42.773 Base-Backbone interact. energy: -0.234 local terms energy: -80.454937 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -110.463953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.463953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.463953 (E_RNA) where: Base-Base interactions energy: -50.047 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.266 local terms energy: -60.151045 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -5.748 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -388.134282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.134282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.134282 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -119.519 Base-Backbone interact. energy: -0.026 local terms energy: -124.140495 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -389.319495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.319495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.319495 (E_RNA) where: Base-Base interactions energy: -267.294 where: short stacking energy: -118.773 Base-Backbone interact. energy: -0.475 local terms energy: -121.550397 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -35.925 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -373.089795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.089795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.089795 (E_RNA) where: Base-Base interactions energy: -253.181 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.041 local terms energy: -119.867608 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -367.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.224464 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -104.151 Base-Backbone interact. energy: -0.010 local terms energy: -120.029428 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -321.024810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.024810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.024810 (E_RNA) where: Base-Base interactions energy: -219.683 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.776 local terms energy: -100.565454 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -23.845 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: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -276.312479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.312479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.312479 (E_RNA) where: Base-Base interactions energy: -180.619 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.120 local terms energy: -95.573828 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -295.012908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.012908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.012908 (E_RNA) where: Base-Base interactions energy: -196.850 where: short stacking energy: -93.283 Base-Backbone interact. energy: -0.254 local terms energy: -97.908613 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -24.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -127.334607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.334607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.334607 (E_RNA) where: Base-Base interactions energy: -48.846 where: short stacking energy: -45.730 Base-Backbone interact. energy: -0.608 local terms energy: -77.880336 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -109.192481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.192481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.192481 (E_RNA) where: Base-Base interactions energy: -39.782 where: short stacking energy: -26.643 Base-Backbone interact. energy: 0.292 local terms energy: -69.702895 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: 6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -104.700591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.700591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.700591 (E_RNA) where: Base-Base interactions energy: -34.314 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.229 local terms energy: -70.157571 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -10.852 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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -392.918765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.918765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.918765 (E_RNA) where: Base-Base interactions energy: -270.948 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.001 local terms energy: -121.969187 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -35.848 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -382.605232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.605232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.605232 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -114.205 Base-Backbone interact. energy: -0.010 local terms energy: -119.988324 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -381.480786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480786 (E_RNA) where: Base-Base interactions energy: -258.689 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.404 local terms energy: -122.387231 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -371.203170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.203170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.203170 (E_RNA) where: Base-Base interactions energy: -248.462 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.054 local terms energy: -122.687236 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -329.463184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.463184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.463184 (E_RNA) where: Base-Base interactions energy: -231.435 where: short stacking energy: -90.990 Base-Backbone interact. energy: -0.392 local terms energy: -97.636658 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -23.972 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -311.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.057536 (E_RNA) where: Base-Base interactions energy: -207.714 where: short stacking energy: -85.052 Base-Backbone interact. energy: -0.823 local terms energy: -102.520972 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -20.894 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: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -321.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.573269 (E_RNA) where: Base-Base interactions energy: -219.175 where: short stacking energy: -89.327 Base-Backbone interact. energy: -2.517 local terms energy: -99.880845 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -121.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.708458 (E_RNA) where: Base-Base interactions energy: -59.416 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.610 local terms energy: -61.682491 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -5.617 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -118.238498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.238498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.238498 (E_RNA) where: Base-Base interactions energy: -58.093 where: short stacking energy: -43.138 Base-Backbone interact. energy: -2.441 local terms energy: -57.704564 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: 4.258 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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -112.842844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.842844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.842844 (E_RNA) where: Base-Base interactions energy: -41.969 where: short stacking energy: -33.156 Base-Backbone interact. energy: -1.481 local terms energy: -69.392952 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -1.688 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -387.413952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.413952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.413952 (E_RNA) where: Base-Base interactions energy: -264.842 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.106 local terms energy: -122.465731 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -390.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.622491 (E_RNA) where: Base-Base interactions energy: -268.252 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.003 local terms energy: -122.367898 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.270 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -372.671025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.671025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.671025 (E_RNA) where: Base-Base interactions energy: -248.716 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.006 local terms energy: -123.949006 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -375.874526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.874526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.874526 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -114.792 Base-Backbone interact. energy: -0.418 local terms energy: -120.776247 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -305.117252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.117252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.117252 (E_RNA) where: Base-Base interactions energy: -202.981 where: short stacking energy: -82.059 Base-Backbone interact. energy: -0.352 local terms energy: -101.784482 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -23.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -343.832950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.832950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.832950 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.461 local terms energy: -106.899777 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -25.121 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: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -321.256594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.256594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.256594 (E_RNA) where: Base-Base interactions energy: -207.672 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.170 local terms energy: -113.414793 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -16.886 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: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -114.076588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.076588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.076588 (E_RNA) where: Base-Base interactions energy: -37.950 where: short stacking energy: -32.502 Base-Backbone interact. energy: 0.523 local terms energy: -76.649738 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -114.747450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.747450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.747450 (E_RNA) where: Base-Base interactions energy: -40.495 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.361 local terms energy: -73.891177 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 0.722 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: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -119.350822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.350822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.350822 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -38.975 Base-Backbone interact. energy: -0.844 local terms energy: -75.147700 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -394.697375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.697375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.697375 (E_RNA) where: Base-Base interactions energy: -269.044 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.007 local terms energy: -125.646723 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -389.174308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.174308 (E_RNA) where: Base-Base interactions energy: -266.792 where: short stacking energy: -121.677 Base-Backbone interact. energy: 0.628 local terms energy: -123.010487 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.205 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -380.125551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.125551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.125551 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.001 local terms energy: -114.492891 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -374.411648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411648 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -104.698 Base-Backbone interact. energy: 1.054 local terms energy: -123.528012 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.926 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -315.843043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.843043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.843043 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.654 local terms energy: -116.758785 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -326.777062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.777062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.777062 (E_RNA) where: Base-Base interactions energy: -219.748 where: short stacking energy: -93.490 Base-Backbone interact. energy: -0.020 local terms energy: -107.009572 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -30.043 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -314.334276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.334276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.334276 (E_RNA) where: Base-Base interactions energy: -211.961 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.012 local terms energy: -102.361124 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -121.725873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.725873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.725873 (E_RNA) where: Base-Base interactions energy: -54.280 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.629 local terms energy: -66.816513 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: 0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -110.898136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.898136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.898136 (E_RNA) where: Base-Base interactions energy: -49.387 where: short stacking energy: -32.225 Base-Backbone interact. energy: -0.629 local terms energy: -60.881983 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -8.554 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: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -109.897891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.897891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.897891 (E_RNA) where: Base-Base interactions energy: -36.189 where: short stacking energy: -36.189 Base-Backbone interact. energy: -0.079 local terms energy: -73.630232 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: 0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -392.580043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.580043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580043 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.035 local terms energy: -129.322015 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.764 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: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -389.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.460231 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.008 local terms energy: -135.289208 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -384.319300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.319300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.319300 (E_RNA) where: Base-Base interactions energy: -258.465 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.533 local terms energy: -125.320738 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -372.499268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.499268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.499268 (E_RNA) where: Base-Base interactions energy: -261.699 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.009 local terms energy: -110.791799 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -325.301041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.301041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.301041 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -81.520 Base-Backbone interact. energy: -0.060 local terms energy: -104.644949 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -23.873 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -303.821146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.821146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.821146 (E_RNA) where: Base-Base interactions energy: -190.926 where: short stacking energy: -77.224 Base-Backbone interact. energy: -0.206 local terms energy: -112.689572 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -331.744218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.744218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.744218 (E_RNA) where: Base-Base interactions energy: -220.118 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.009 local terms energy: -111.617642 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -33.121 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: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -114.609638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.609638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.609638 (E_RNA) where: Base-Base interactions energy: -41.401 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.472 local terms energy: -72.736408 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -129.438254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.438254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.438254 (E_RNA) where: Base-Base interactions energy: -48.196 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.277 local terms energy: -80.966030 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -110.772419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.772419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.772419 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.212 local terms energy: -70.291713 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -4.848 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: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -401.514708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.514708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.514708 (E_RNA) where: Base-Base interactions energy: -269.134 where: short stacking energy: -123.928 Base-Backbone interact. energy: -2.330 local terms energy: -130.050595 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -378.614375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.614375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.614375 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.035 local terms energy: -116.430721 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -373.776402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.776402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.776402 (E_RNA) where: Base-Base interactions energy: -249.581 where: short stacking energy: -110.921 Base-Backbone interact. energy: -0.957 local terms energy: -123.238376 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -362.299289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.299289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.299289 (E_RNA) where: Base-Base interactions energy: -246.190 where: short stacking energy: -105.593 Base-Backbone interact. energy: -0.040 local terms energy: -116.069533 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -320.508227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.508227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508227 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -85.297 Base-Backbone interact. energy: -0.126 local terms energy: -103.444057 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -22.417 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: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -298.106467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.106467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.106467 (E_RNA) where: Base-Base interactions energy: -199.017 where: short stacking energy: -80.221 Base-Backbone interact. energy: -0.541 local terms energy: -98.547828 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -22.607 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: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -313.800580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.800580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.800580 (E_RNA) where: Base-Base interactions energy: -217.808 where: short stacking energy: -94.493 Base-Backbone interact. energy: 2.578 local terms energy: -98.570032 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -27.664 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -133.677518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.677518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.677518 (E_RNA) where: Base-Base interactions energy: -55.983 where: short stacking energy: -38.859 Base-Backbone interact. energy: 2.307 local terms energy: -80.000942 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -14.834 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -107.561845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.561845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.561845 (E_RNA) where: Base-Base interactions energy: -35.238 where: short stacking energy: -31.042 Base-Backbone interact. energy: 1.192 local terms energy: -73.515661 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -3.564 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: 209 Temperature: 1.350000 Total energy: -104.902176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.902176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.902176 (E_RNA) where: Base-Base interactions energy: -36.208 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.523 local terms energy: -68.171530 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: 4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -398.761584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.761584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.761584 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.001 local terms energy: -130.181927 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -387.817803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817803 (E_RNA) where: Base-Base interactions energy: -270.126 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.026 local terms energy: -117.665975 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -38.111 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: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -379.867157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.867157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.867157 (E_RNA) where: Base-Base interactions energy: -259.617 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.101 local terms energy: -120.149284 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -14.952 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -347.226357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.226357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.226357 (E_RNA) where: Base-Base interactions energy: -234.543 where: short stacking energy: -103.393 Base-Backbone interact. energy: -0.013 local terms energy: -112.669739 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -317.368858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.368858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.368858 (E_RNA) where: Base-Base interactions energy: -209.025 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.767 local terms energy: -107.577710 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -23.349 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -318.013377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.013377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.013377 (E_RNA) where: Base-Base interactions energy: -213.226 where: short stacking energy: -95.482 Base-Backbone interact. energy: -1.500 local terms energy: -103.287635 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -304.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.835104 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.148 local terms energy: -100.651992 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -24.143 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: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -112.603568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.603568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.603568 (E_RNA) where: Base-Base interactions energy: -44.722 where: short stacking energy: -43.611 Base-Backbone interact. energy: 0.628 local terms energy: -68.509055 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -5.742 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -122.699184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.699184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.699184 (E_RNA) where: Base-Base interactions energy: -42.118 where: short stacking energy: -38.715 Base-Backbone interact. energy: -0.885 local terms energy: -79.696346 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -109.310439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.310439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.310439 (E_RNA) where: Base-Base interactions energy: -38.296 where: short stacking energy: -34.582 Base-Backbone interact. energy: 1.039 local terms energy: -72.053695 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -389.260619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.260619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.260619 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.002 local terms energy: -125.324118 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -381.564770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.564770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.564770 (E_RNA) where: Base-Base interactions energy: -261.097 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.007 local terms energy: -120.460941 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.039 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: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.023778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.023778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.023778 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.001 local terms energy: -115.225946 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -332.792486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.792486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.792486 (E_RNA) where: Base-Base interactions energy: -224.463 where: short stacking energy: -89.301 Base-Backbone interact. energy: -0.009 local terms energy: -108.320405 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.611 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: 211 Temperature: 1.100000 Total energy: -366.258921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.258921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.258921 (E_RNA) where: Base-Base interactions energy: -249.243 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.002 local terms energy: -117.013991 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.576 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -318.140105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.140105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.140105 (E_RNA) where: Base-Base interactions energy: -211.519 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.631 local terms energy: -105.989470 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -28.706 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -308.745470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.745470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.745470 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.152 local terms energy: -83.353710 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -122.909875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.909875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.909875 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -51.879 Base-Backbone interact. energy: -0.111 local terms energy: -70.919934 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -7.057 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -117.441429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.441429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.441429 (E_RNA) where: Base-Base interactions energy: -61.662 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.346 local terms energy: -55.433079 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -10.486 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -4.676 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -112.067843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.067843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.067843 (E_RNA) where: Base-Base interactions energy: -35.988 where: short stacking energy: -31.394 Base-Backbone interact. energy: -0.829 local terms energy: -75.251165 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -5.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -389.486551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.486551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.486551 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.006 local terms energy: -119.913356 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -14.620 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -380.110288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.110288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110288 (E_RNA) where: Base-Base interactions energy: -253.612 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.220 local terms energy: -126.278815 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -378.635394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635394 (E_RNA) where: Base-Base interactions energy: -259.684 where: short stacking energy: -119.252 Base-Backbone interact. energy: -0.007 local terms energy: -118.944351 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -323.312804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.312804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312804 (E_RNA) where: Base-Base interactions energy: -216.152 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.444 local terms energy: -106.715849 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -354.277170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.277170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.277170 (E_RNA) where: Base-Base interactions energy: -237.199 where: short stacking energy: -95.355 Base-Backbone interact. energy: -1.079 local terms energy: -115.999437 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -20.751 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -336.350072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.350072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.350072 (E_RNA) where: Base-Base interactions energy: -222.242 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.341 local terms energy: -113.767051 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -296.524878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.524878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.524878 (E_RNA) where: Base-Base interactions energy: -193.988 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.172 local terms energy: -102.365056 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -116.749909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.749909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.749909 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -38.366 Base-Backbone interact. energy: -0.224 local terms energy: -75.146400 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -9.015 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -125.356797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.356797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.356797 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -34.376 Base-Backbone interact. energy: -0.108 local terms energy: -75.094527 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -7.478 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -108.322248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.322248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.322248 (E_RNA) where: Base-Base interactions energy: -41.958 where: short stacking energy: -36.163 Base-Backbone interact. energy: -1.346 local terms energy: -65.018985 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -17.802 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -389.489299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.489299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489299 (E_RNA) where: Base-Base interactions energy: -270.060 where: short stacking energy: -118.124 Base-Backbone interact. energy: -0.057 local terms energy: -119.372705 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -33.730 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: 213 Temperature: 0.950000 Total energy: -379.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.928135 (E_RNA) where: Base-Base interactions energy: -258.874 where: short stacking energy: -109.935 Base-Backbone interact. energy: -0.727 local terms energy: -120.327584 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -32.660 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -372.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.190664 (E_RNA) where: Base-Base interactions energy: -258.515 where: short stacking energy: -114.991 Base-Backbone interact. energy: -0.704 local terms energy: -112.971151 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -13.270 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: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -362.030337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.030337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.030337 (E_RNA) where: Base-Base interactions energy: -243.420 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.068 local terms energy: -118.542118 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -18.286 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -323.784689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.784689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.784689 (E_RNA) where: Base-Base interactions energy: -216.101 where: short stacking energy: -86.076 Base-Backbone interact. energy: -0.824 local terms energy: -106.859443 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -29.632 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: 213 Temperature: 1.150000 Total energy: -335.946642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.946642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.946642 (E_RNA) where: Base-Base interactions energy: -217.274 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.288 local terms energy: -118.384874 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -302.012257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.012257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.012257 (E_RNA) where: Base-Base interactions energy: -210.423 where: short stacking energy: -83.602 Base-Backbone interact. energy: -0.407 local terms energy: -91.182104 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -121.786738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.786738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.786738 (E_RNA) where: Base-Base interactions energy: -50.473 where: short stacking energy: -43.640 Base-Backbone interact. energy: -0.350 local terms energy: -70.963544 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -118.979982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.979982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.979982 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.319 local terms energy: -79.949693 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -3.499 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: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -102.949659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.949659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.949659 (E_RNA) where: Base-Base interactions energy: -36.761 where: short stacking energy: -30.209 Base-Backbone interact. energy: -1.062 local terms energy: -65.126629 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: 5.309 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -397.249352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.249352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.249352 (E_RNA) where: Base-Base interactions energy: -271.207 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.020 local terms energy: -126.022573 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -389.509605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509605 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -119.190 Base-Backbone interact. energy: -1.616 local terms energy: -126.640706 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.510 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: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -368.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.666725 (E_RNA) where: Base-Base interactions energy: -249.471 where: short stacking energy: -104.447 Base-Backbone interact. energy: -0.783 local terms energy: -118.412662 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -370.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.903669 (E_RNA) where: Base-Base interactions energy: -249.347 where: short stacking energy: -113.649 Base-Backbone interact. energy: -0.017 local terms energy: -121.539254 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.362 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: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -325.918179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.918179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.918179 (E_RNA) where: Base-Base interactions energy: -226.792 where: short stacking energy: -86.178 Base-Backbone interact. energy: -1.007 local terms energy: -98.119186 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -19.808 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -316.409914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.409914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.409914 (E_RNA) where: Base-Base interactions energy: -208.747 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.628 local terms energy: -107.034739 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -302.137020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.137020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.137020 (E_RNA) where: Base-Base interactions energy: -192.610 where: short stacking energy: -91.040 Base-Backbone interact. energy: -0.430 local terms energy: -109.096346 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -117.115161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.115161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.115161 (E_RNA) where: Base-Base interactions energy: -41.899 where: short stacking energy: -38.921 Base-Backbone interact. energy: -0.286 local terms energy: -74.929804 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -119.160479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.160479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.160479 (E_RNA) where: Base-Base interactions energy: -44.178 where: short stacking energy: -30.874 Base-Backbone interact. energy: 0.656 local terms energy: -75.638390 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -3.356 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -105.594993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.594993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.594993 (E_RNA) where: Base-Base interactions energy: -34.950 where: short stacking energy: -31.554 Base-Backbone interact. energy: 1.015 local terms energy: -71.659049 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -394.719555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.719555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719555 (E_RNA) where: Base-Base interactions energy: -275.630 where: short stacking energy: -125.737 Base-Backbone interact. energy: -1.256 local terms energy: -117.833477 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -16.422 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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -384.643633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.643633 (E_RNA) where: Base-Base interactions energy: -260.539 where: short stacking energy: -114.554 Base-Backbone interact. energy: -0.107 local terms energy: -123.997017 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -375.727879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.727879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.727879 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.010 local terms energy: -119.462287 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -374.838529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.838529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.838529 (E_RNA) where: Base-Base interactions energy: -256.098 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.086 local terms energy: -118.654403 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -331.180108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.180108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.180108 (E_RNA) where: Base-Base interactions energy: -225.896 where: short stacking energy: -94.513 Base-Backbone interact. energy: -0.493 local terms energy: -104.791684 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -326.578017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.578017 (E_RNA) where: Base-Base interactions energy: -220.725 where: short stacking energy: -88.317 Base-Backbone interact. energy: -0.302 local terms energy: -105.550953 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -27.970 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -331.060372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.060372 (E_RNA) where: Base-Base interactions energy: -227.609 where: short stacking energy: -97.249 Base-Backbone interact. energy: -0.005 local terms energy: -103.446602 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -121.562835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.562835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.562835 (E_RNA) where: Base-Base interactions energy: -50.813 where: short stacking energy: -33.418 Base-Backbone interact. energy: -0.344 local terms energy: -70.405319 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: 1.494 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: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -115.217929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.217929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.217929 (E_RNA) where: Base-Base interactions energy: -44.622 where: short stacking energy: -32.917 Base-Backbone interact. energy: -0.091 local terms energy: -70.504925 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -13.814 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -119.856893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.856893 (E_RNA) where: Base-Base interactions energy: -44.359 where: short stacking energy: -36.856 Base-Backbone interact. energy: -0.237 local terms energy: -75.260994 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -8.539 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: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -400.312794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.312794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.312794 (E_RNA) where: Base-Base interactions energy: -273.454 where: short stacking energy: -124.741 Base-Backbone interact. energy: -0.490 local terms energy: -126.368708 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.847 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: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -388.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710788 (E_RNA) where: Base-Base interactions energy: -260.127 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.369 local terms energy: -128.214135 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -377.844330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.844330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844330 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.288 local terms energy: -114.724423 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -366.836461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.836461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.836461 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -110.581 Base-Backbone interact. energy: -0.008 local terms energy: -117.555609 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -330.421812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.421812 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.226 local terms energy: -108.022208 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -23.257 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -306.192709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.192709 (E_RNA) where: Base-Base interactions energy: -218.729 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.430 local terms energy: -87.033375 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -23.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -317.197008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.197008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.197008 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.422 local terms energy: -90.325822 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -19.826 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -121.832451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832451 (E_RNA) where: Base-Base interactions energy: -46.411 where: short stacking energy: -42.767 Base-Backbone interact. energy: -0.575 local terms energy: -74.846920 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -108.917059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.917059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.917059 (E_RNA) where: Base-Base interactions energy: -54.333 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.279 local terms energy: -54.305411 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: 4.500 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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -109.466559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.466559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.466559 (E_RNA) where: Base-Base interactions energy: -49.988 where: short stacking energy: -30.072 Base-Backbone interact. energy: -1.527 local terms energy: -57.951672 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: 4.688 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -397.590019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.590019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.590019 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.047 local terms energy: -123.762643 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -15.301 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -392.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.985504 (E_RNA) where: Base-Base interactions energy: -264.573 where: short stacking energy: -121.760 Base-Backbone interact. energy: -1.930 local terms energy: -126.482496 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -19.288 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: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -383.504747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.504747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.504747 (E_RNA) where: Base-Base interactions energy: -269.988 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.005 local terms energy: -113.512228 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -19.381 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: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -379.614107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.614107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.614107 (E_RNA) where: Base-Base interactions energy: -261.820 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.377 local terms energy: -117.416370 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -316.148626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.148626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.148626 (E_RNA) where: Base-Base interactions energy: -212.279 where: short stacking energy: -90.714 Base-Backbone interact. energy: -1.043 local terms energy: -102.827265 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -313.509202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.509202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.509202 (E_RNA) where: Base-Base interactions energy: -217.558 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.159 local terms energy: -95.792778 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -25.044 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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -303.607053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.607053 (E_RNA) where: Base-Base interactions energy: -204.194 where: short stacking energy: -81.021 Base-Backbone interact. energy: -0.528 local terms energy: -98.884709 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -136.038057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.038057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.038057 (E_RNA) where: Base-Base interactions energy: -62.197 where: short stacking energy: -27.196 Base-Backbone interact. energy: -0.393 local terms energy: -73.448138 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: 0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -119.480155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.480155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.480155 (E_RNA) where: Base-Base interactions energy: -58.088 where: short stacking energy: -43.056 Base-Backbone interact. energy: 1.917 local terms energy: -63.309776 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -103.172463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.172463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172463 (E_RNA) where: Base-Base interactions energy: -33.772 where: short stacking energy: -23.174 Base-Backbone interact. energy: -2.378 local terms energy: -67.023030 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: 5.023 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -392.185869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.185869 (E_RNA) where: Base-Base interactions energy: -258.626 where: short stacking energy: -112.624 Base-Backbone interact. energy: -0.022 local terms energy: -133.538317 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -382.018346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018346 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.081 local terms energy: -121.355168 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -378.612671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.612671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.612671 (E_RNA) where: Base-Base interactions energy: -265.363 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.019 local terms energy: -113.229982 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -33.559 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: 218 Temperature: 1.050000 Total energy: -380.688384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688384 (E_RNA) where: Base-Base interactions energy: -258.396 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.280 local terms energy: -122.013041 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -313.359823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.359823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.359823 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -99.857 Base-Backbone interact. energy: -0.148 local terms energy: -101.590750 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -314.215455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.215455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.215455 (E_RNA) where: Base-Base interactions energy: -217.155 where: short stacking energy: -90.878 Base-Backbone interact. energy: 1.556 local terms energy: -98.615693 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -26.441 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -310.646404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.646404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.646404 (E_RNA) where: Base-Base interactions energy: -204.162 where: short stacking energy: -88.541 Base-Backbone interact. energy: -0.096 local terms energy: -106.388766 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -134.420337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420337 (E_RNA) where: Base-Base interactions energy: -70.587 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.313 local terms energy: -63.520359 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -105.346605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.346605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.346605 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -25.138 Base-Backbone interact. energy: -0.392 local terms energy: -68.171497 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -9.817 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -0.742 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: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -110.148417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.148417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.148417 (E_RNA) where: Base-Base interactions energy: -31.215 where: short stacking energy: -31.215 Base-Backbone interact. energy: 2.127 local terms energy: -81.060293 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -394.094962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.094962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.094962 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.309 local terms energy: -132.376893 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -383.671749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.671749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.671749 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -119.701 Base-Backbone interact. energy: -0.016 local terms energy: -116.673364 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.807 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -379.568697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.568697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.568697 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -111.159 Base-Backbone interact. energy: -0.052 local terms energy: -118.875403 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -33.192 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -370.895774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.895774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895774 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.777 local terms energy: -133.260541 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -321.983732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.983732 (E_RNA) where: Base-Base interactions energy: -217.292 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.332 local terms energy: -104.359609 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -22.505 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: 219 Temperature: 1.150000 Total energy: -299.128352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.128352 (E_RNA) where: Base-Base interactions energy: -198.145 where: short stacking energy: -82.899 Base-Backbone interact. energy: 0.777 local terms energy: -101.760456 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -294.809128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.809128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.809128 (E_RNA) where: Base-Base interactions energy: -203.915 where: short stacking energy: -87.010 Base-Backbone interact. energy: -0.301 local terms energy: -90.593148 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -131.108657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.108657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.108657 (E_RNA) where: Base-Base interactions energy: -60.113 where: short stacking energy: -42.002 Base-Backbone interact. energy: -0.483 local terms energy: -70.512205 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -110.140540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.140540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.140540 (E_RNA) where: Base-Base interactions energy: -35.363 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.617 local terms energy: -74.160603 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: 1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -109.898090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.898090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.898090 (E_RNA) where: Base-Base interactions energy: -40.506 where: short stacking energy: -34.982 Base-Backbone interact. energy: -0.558 local terms energy: -68.833928 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -390.005867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.005867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.005867 (E_RNA) where: Base-Base interactions energy: -259.928 where: short stacking energy: -117.751 Base-Backbone interact. energy: -0.067 local terms energy: -130.010690 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -38.183 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: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -388.709535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.709535 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -110.004 Base-Backbone interact. energy: 0.181 local terms energy: -126.449941 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -369.605734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.605734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.605734 (E_RNA) where: Base-Base interactions energy: -254.552 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.440 local terms energy: -114.613595 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -374.443883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.443883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.443883 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -116.647 Base-Backbone interact. energy: 0.083 local terms energy: -112.890831 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -336.761875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.761875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.761875 (E_RNA) where: Base-Base interactions energy: -222.561 where: short stacking energy: -100.676 Base-Backbone interact. energy: -0.586 local terms energy: -113.614406 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -324.851450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.851450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.851450 (E_RNA) where: Base-Base interactions energy: -219.388 where: short stacking energy: -90.019 Base-Backbone interact. energy: -3.008 local terms energy: -102.455289 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -287.638323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.638323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.638323 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.865 local terms energy: -101.495727 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -139.068469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.068469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.068469 (E_RNA) where: Base-Base interactions energy: -68.996 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.263 local terms energy: -69.809718 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -100.578009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.578009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578009 (E_RNA) where: Base-Base interactions energy: -30.859 where: short stacking energy: -30.624 Base-Backbone interact. energy: -0.387 local terms energy: -69.331968 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -2.127 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: 220 Temperature: 1.350000 Total energy: -116.187137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.187137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.187137 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -37.572 Base-Backbone interact. energy: -0.292 local terms energy: -73.684145 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -394.691645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.691645 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.991 local terms energy: -128.957315 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -379.015823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.015823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.015823 (E_RNA) where: Base-Base interactions energy: -259.016 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.012 local terms energy: -119.987830 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.295 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: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -383.241845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.241845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.241845 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.472 local terms energy: -123.476882 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -38.183 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: 221 Temperature: 1.050000 Total energy: -369.537754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.537754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.537754 (E_RNA) where: Base-Base interactions energy: -262.309 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.015 local terms energy: -107.213434 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -337.005407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.005407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.005407 (E_RNA) where: Base-Base interactions energy: -233.250 where: short stacking energy: -90.732 Base-Backbone interact. energy: -0.678 local terms energy: -103.077970 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -28.315 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -315.910553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.910553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.910553 (E_RNA) where: Base-Base interactions energy: -209.262 where: short stacking energy: -76.302 Base-Backbone interact. energy: -0.447 local terms energy: -106.201717 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -300.745292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.745292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745292 (E_RNA) where: Base-Base interactions energy: -210.111 where: short stacking energy: -80.388 Base-Backbone interact. energy: -0.276 local terms energy: -90.358110 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.457 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -115.733922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.733922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.733922 (E_RNA) where: Base-Base interactions energy: -48.950 where: short stacking energy: -44.221 Base-Backbone interact. energy: -0.115 local terms energy: -66.669876 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -6.610 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: 221 Temperature: 1.300000 Total energy: -117.686624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.686624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.686624 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -41.182 Base-Backbone interact. energy: 0.369 local terms energy: -65.026091 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -8.225 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: 221 Temperature: 1.350000 Total energy: -122.047312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.047312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.047312 (E_RNA) where: Base-Base interactions energy: -40.744 where: short stacking energy: -37.912 Base-Backbone interact. energy: 0.317 local terms energy: -81.620329 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -397.190330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.190330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.190330 (E_RNA) where: Base-Base interactions energy: -267.017 where: short stacking energy: -121.210 Base-Backbone interact. energy: -0.422 local terms energy: -129.751740 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -374.643086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.643086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.643086 (E_RNA) where: Base-Base interactions energy: -251.622 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.018 local terms energy: -123.003363 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.479 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -369.806244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806244 (E_RNA) where: Base-Base interactions energy: -251.475 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.655 local terms energy: -117.675716 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -367.394399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.394399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.394399 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.804 local terms energy: -115.368523 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -332.592148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.592148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.592148 (E_RNA) where: Base-Base interactions energy: -229.214 where: short stacking energy: -97.799 Base-Backbone interact. energy: 0.643 local terms energy: -104.021058 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -319.456259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.456259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.456259 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.210 local terms energy: -96.920498 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -26.383 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -293.556003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.556003 (E_RNA) where: Base-Base interactions energy: -196.265 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.109 local terms energy: -97.182360 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -118.533845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.533845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.533845 (E_RNA) where: Base-Base interactions energy: -48.255 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.339 local terms energy: -69.939748 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -16.214 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -123.460622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.460622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.460622 (E_RNA) where: Base-Base interactions energy: -63.323 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.194 local terms energy: -59.944313 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -105.183305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.183305 (E_RNA) where: Base-Base interactions energy: -30.212 where: short stacking energy: -30.212 Base-Backbone interact. energy: 0.237 local terms energy: -75.208277 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -11.736 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: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -396.420376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.420376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.420376 (E_RNA) where: Base-Base interactions energy: -270.550 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.021 local terms energy: -125.848818 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -380.301326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.301326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.301326 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -112.899 Base-Backbone interact. energy: -0.155 local terms energy: -121.948588 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.509 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: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -380.121574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.121574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.121574 (E_RNA) where: Base-Base interactions energy: -251.415 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.039 local terms energy: -128.667571 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -38.236 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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -363.421499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.421499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.421499 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -115.019 Base-Backbone interact. energy: 0.176 local terms energy: -117.582671 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -14.736 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: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -339.215460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.215460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.215460 (E_RNA) where: Base-Base interactions energy: -235.135 where: short stacking energy: -95.322 Base-Backbone interact. energy: -0.345 local terms energy: -103.734705 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -319.872094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.872094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.872094 (E_RNA) where: Base-Base interactions energy: -221.109 where: short stacking energy: -82.575 Base-Backbone interact. energy: -0.171 local terms energy: -98.592166 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -306.203290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.203290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.203290 (E_RNA) where: Base-Base interactions energy: -202.212 where: short stacking energy: -76.165 Base-Backbone interact. energy: -0.145 local terms energy: -103.845779 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -115.247639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.247639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.247639 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.252 local terms energy: -65.066637 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -10.981 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: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -107.413248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.413248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.413248 (E_RNA) where: Base-Base interactions energy: -35.742 where: short stacking energy: -36.034 Base-Backbone interact. energy: 0.839 local terms energy: -72.509861 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -106.742259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.742259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742259 (E_RNA) where: Base-Base interactions energy: -45.730 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.742 local terms energy: -60.270873 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -6.337 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -386.300409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.300409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.300409 (E_RNA) where: Base-Base interactions energy: -258.356 where: short stacking energy: -118.758 Base-Backbone interact. energy: -0.015 local terms energy: -127.929615 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -374.537343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.537343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537343 (E_RNA) where: Base-Base interactions energy: -254.974 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.401 local terms energy: -119.162373 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -388.812955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.812955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.812955 (E_RNA) where: Base-Base interactions energy: -263.811 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.758 local terms energy: -124.243712 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.605 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -380.277986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.277986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.277986 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -109.557 Base-Backbone interact. energy: -0.005 local terms energy: -131.134702 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.502 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -339.563552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.563552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.563552 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -103.444 Base-Backbone interact. energy: -0.712 local terms energy: -104.543158 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -9.111 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -331.701364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.701364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701364 (E_RNA) where: Base-Base interactions energy: -235.734 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.248 local terms energy: -95.719126 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -25.044 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -312.903378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.903378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.903378 (E_RNA) where: Base-Base interactions energy: -210.676 where: short stacking energy: -88.126 Base-Backbone interact. energy: -0.158 local terms energy: -102.069304 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -115.166038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.166038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.166038 (E_RNA) where: Base-Base interactions energy: -44.132 where: short stacking energy: -31.032 Base-Backbone interact. energy: 0.054 local terms energy: -71.088531 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -12.535 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: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -121.021163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.021163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.021163 (E_RNA) where: Base-Base interactions energy: -53.366 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.010 local terms energy: -67.644797 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -102.359302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.359302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.359302 (E_RNA) where: Base-Base interactions energy: -27.652 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.171 local terms energy: -74.535571 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -6.506 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -390.043022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.043022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.043022 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -117.683 Base-Backbone interact. energy: 0.192 local terms energy: -122.736681 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -396.342515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.342515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.342515 (E_RNA) where: Base-Base interactions energy: -266.513 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.006 local terms energy: -129.823920 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.993 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -379.872610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.872610 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.007 local terms energy: -117.333629 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -363.369548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369548 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -107.331 Base-Backbone interact. energy: -1.416 local terms energy: -109.146829 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -31.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -329.133047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.133047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.133047 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.137 local terms energy: -100.986502 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -320.299624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.299624 (E_RNA) where: Base-Base interactions energy: -212.028 where: short stacking energy: -93.188 Base-Backbone interact. energy: -0.110 local terms energy: -108.161631 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -326.344494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.344494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.344494 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -98.141 Base-Backbone interact. energy: -1.046 local terms energy: -93.094147 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.506 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -124.573214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.573214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.573214 (E_RNA) where: Base-Base interactions energy: -53.280 where: short stacking energy: -53.280 Base-Backbone interact. energy: 1.407 local terms energy: -72.699912 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -10.438 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: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -129.992045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.992045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.992045 (E_RNA) where: Base-Base interactions energy: -58.279 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.150 local terms energy: -71.563141 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -11.363 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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -107.019885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019885 (E_RNA) where: Base-Base interactions energy: -39.182 where: short stacking energy: -29.702 Base-Backbone interact. energy: -0.247 local terms energy: -67.591389 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -386.768446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.768446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.768446 (E_RNA) where: Base-Base interactions energy: -264.380 where: short stacking energy: -117.434 Base-Backbone interact. energy: -1.616 local terms energy: -120.772018 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -375.198368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.198368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.198368 (E_RNA) where: Base-Base interactions energy: -255.977 where: short stacking energy: -113.245 Base-Backbone interact. energy: -1.006 local terms energy: -118.216079 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -379.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.920953 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.005 local terms energy: -122.647660 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.708 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: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -378.538226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.538226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.538226 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.165 local terms energy: -121.254333 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -343.027631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.027631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.027631 (E_RNA) where: Base-Base interactions energy: -237.336 where: short stacking energy: -102.984 Base-Backbone interact. energy: -1.206 local terms energy: -104.485117 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -315.504280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.504280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.504280 (E_RNA) where: Base-Base interactions energy: -218.952 where: short stacking energy: -95.104 Base-Backbone interact. energy: -0.139 local terms energy: -96.413155 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -323.126484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.126484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.126484 (E_RNA) where: Base-Base interactions energy: -231.189 where: short stacking energy: -92.878 Base-Backbone interact. energy: -0.197 local terms energy: -91.740907 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -28.381 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -137.883627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.883627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.883627 (E_RNA) where: Base-Base interactions energy: -51.825 where: short stacking energy: -51.210 Base-Backbone interact. energy: -0.926 local terms energy: -85.132572 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -9.137 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: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -111.633706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.633706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.633706 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -45.816 Base-Backbone interact. energy: -0.343 local terms energy: -62.579807 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -6.313 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: 226 Temperature: 1.350000 Total energy: -103.977780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.977780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.977780 (E_RNA) where: Base-Base interactions energy: -40.577 where: short stacking energy: -15.603 Base-Backbone interact. energy: -1.289 local terms energy: -62.112171 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: 4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -385.402745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.402745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.402745 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.094 local terms energy: -117.793757 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -387.402649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.402649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.402649 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.043 local terms energy: -120.904587 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -380.112810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.112810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.112810 (E_RNA) where: Base-Base interactions energy: -254.559 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.376 local terms energy: -125.177720 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -374.963445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963445 (E_RNA) where: Base-Base interactions energy: -252.246 where: short stacking energy: -106.736 Base-Backbone interact. energy: -0.053 local terms energy: -122.664381 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -330.901760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.901760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.901760 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.004 local terms energy: -108.681101 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -326.309237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.309237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309237 (E_RNA) where: Base-Base interactions energy: -217.409 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.030 local terms energy: -108.869812 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -316.598190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.598190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.598190 (E_RNA) where: Base-Base interactions energy: -211.823 where: short stacking energy: -95.942 Base-Backbone interact. energy: 0.166 local terms energy: -104.941614 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -27.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -120.778699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.778699 (E_RNA) where: Base-Base interactions energy: -40.294 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.212 local terms energy: -80.273145 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -5.272 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: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -112.950631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950631 (E_RNA) where: Base-Base interactions energy: -37.414 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.224 local terms energy: -75.312197 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -102.592097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592097 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -32.106 Base-Backbone interact. energy: -0.988 local terms energy: -62.911943 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -401.014494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.014494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014494 (E_RNA) where: Base-Base interactions energy: -271.948 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.010 local terms energy: -129.056504 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.075 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: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -384.028016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.028016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.028016 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.245 local terms energy: -124.275093 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.912 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: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -371.966195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.966195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.966195 (E_RNA) where: Base-Base interactions energy: -249.704 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.258 local terms energy: -122.003889 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -367.185181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.185181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.185181 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -106.926 Base-Backbone interact. energy: -0.002 local terms energy: -116.080097 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -333.717763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.717763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.717763 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -94.618 Base-Backbone interact. energy: 0.808 local terms energy: -106.214783 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.741 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -327.291465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.291465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.291465 (E_RNA) where: Base-Base interactions energy: -231.280 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.021 local terms energy: -95.990794 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -23.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -309.031421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.031421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.031421 (E_RNA) where: Base-Base interactions energy: -214.264 where: short stacking energy: -93.993 Base-Backbone interact. energy: -0.299 local terms energy: -94.468786 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -12.001 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: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -124.866906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.866906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.866906 (E_RNA) where: Base-Base interactions energy: -58.781 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.460 local terms energy: -65.625348 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -110.595175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.595175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.595175 (E_RNA) where: Base-Base interactions energy: -36.421 where: short stacking energy: -31.050 Base-Backbone interact. energy: -0.384 local terms energy: -73.790828 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -3.697 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: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -104.871291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.871291 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.217 local terms energy: -60.556321 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -397.500589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.500589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.500589 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -120.827 Base-Backbone interact. energy: -1.384 local terms energy: -130.142628 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -396.460907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.460907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.460907 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.402 local terms energy: -121.523113 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -37.510 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -375.215726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.215726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.215726 (E_RNA) where: Base-Base interactions energy: -252.775 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.162 local terms energy: -122.279009 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -31.782 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -345.995389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.995389 (E_RNA) where: Base-Base interactions energy: -248.155 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.353 local terms energy: -97.487363 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -375.472152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.472152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.472152 (E_RNA) where: Base-Base interactions energy: -253.738 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.160 local terms energy: -121.574115 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -312.510736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510736 (E_RNA) where: Base-Base interactions energy: -207.959 where: short stacking energy: -89.536 Base-Backbone interact. energy: -0.601 local terms energy: -103.951068 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -285.925722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.925722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.925722 (E_RNA) where: Base-Base interactions energy: -194.274 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.564 local terms energy: -91.087564 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -24.165 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: 229 Temperature: 1.250000 Total energy: -128.190605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.190605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.190605 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -34.520 Base-Backbone interact. energy: -0.388 local terms energy: -81.171264 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -0.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -115.864511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.864511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.864511 (E_RNA) where: Base-Base interactions energy: -46.040 where: short stacking energy: -35.102 Base-Backbone interact. energy: -0.485 local terms energy: -69.339216 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -113.903430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.903430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.903430 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -40.914 Base-Backbone interact. energy: 2.206 local terms energy: -67.124304 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -400.227304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.227304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.227304 (E_RNA) where: Base-Base interactions energy: -270.612 where: short stacking energy: -117.622 Base-Backbone interact. energy: 0.114 local terms energy: -129.728992 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -35.501 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -390.118821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.118821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118821 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.000 local terms energy: -120.636569 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.964 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -381.994350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.994350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.994350 (E_RNA) where: Base-Base interactions energy: -265.467 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.020 local terms energy: -116.506982 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -334.044245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.044245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.044245 (E_RNA) where: Base-Base interactions energy: -222.582 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.116 local terms energy: -111.346144 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -377.459729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.459729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.459729 (E_RNA) where: Base-Base interactions energy: -254.399 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.436 local terms energy: -122.625064 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.933 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -317.931315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.931315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.931315 (E_RNA) where: Base-Base interactions energy: -216.219 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.006 local terms energy: -101.707134 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -24.167 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -298.083115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.083115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.083115 (E_RNA) where: Base-Base interactions energy: -202.520 where: short stacking energy: -77.664 Base-Backbone interact. energy: -0.341 local terms energy: -95.221982 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -12.137 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -119.355548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.355548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.355548 (E_RNA) where: Base-Base interactions energy: -39.556 where: short stacking energy: -31.389 Base-Backbone interact. energy: -0.519 local terms energy: -79.279944 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -120.586038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.586038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.586038 (E_RNA) where: Base-Base interactions energy: -42.136 where: short stacking energy: -32.648 Base-Backbone interact. energy: -0.275 local terms energy: -78.175983 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -14.222 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: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -101.880376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.880376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.880376 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -33.110 Base-Backbone interact. energy: 4.713 local terms energy: -61.909734 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -1.700 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -390.403767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.403767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.403767 (E_RNA) where: Base-Base interactions energy: -265.074 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.521 local terms energy: -124.808417 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -390.241479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.241479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.241479 (E_RNA) where: Base-Base interactions energy: -262.827 where: short stacking energy: -111.628 Base-Backbone interact. energy: -0.753 local terms energy: -126.661195 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -19.817 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: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -375.066640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.066640 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.002 local terms energy: -124.715767 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -18.453 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -366.672286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.672286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.672286 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -115.051 Base-Backbone interact. energy: 0.184 local terms energy: -112.825436 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -333.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.750017 (E_RNA) where: Base-Base interactions energy: -224.044 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.343 local terms energy: -109.362610 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -314.751266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.751266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.751266 (E_RNA) where: Base-Base interactions energy: -216.675 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.032 local terms energy: -98.044658 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -262.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.694554 (E_RNA) where: Base-Base interactions energy: -185.558 where: short stacking energy: -64.326 Base-Backbone interact. energy: 0.771 local terms energy: -77.907455 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -12.659 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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -145.596309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.596309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.596309 (E_RNA) where: Base-Base interactions energy: -80.499 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.334 local terms energy: -64.762638 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -2.916 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: 231 Temperature: 1.300000 Total energy: -105.285838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.285838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.285838 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.252 local terms energy: -66.504969 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -0.835 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -110.414732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.414732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.414732 (E_RNA) where: Base-Base interactions energy: -42.099 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.348 local terms energy: -67.968274 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -15.657 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: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -400.862950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.862950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.862950 (E_RNA) where: Base-Base interactions energy: -277.479 where: short stacking energy: -124.715 Base-Backbone interact. energy: -0.250 local terms energy: -123.134857 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.938 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -378.850014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.850014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.850014 (E_RNA) where: Base-Base interactions energy: -251.738 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.001 local terms energy: -127.111038 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -389.479178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.479178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.479178 (E_RNA) where: Base-Base interactions energy: -265.515 where: short stacking energy: -121.558 Base-Backbone interact. energy: -0.483 local terms energy: -123.481469 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -369.476993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.476993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.476993 (E_RNA) where: Base-Base interactions energy: -255.592 where: short stacking energy: -118.016 Base-Backbone interact. energy: -0.813 local terms energy: -113.072681 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.738 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -327.289167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.289167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.289167 (E_RNA) where: Base-Base interactions energy: -220.124 where: short stacking energy: -97.060 Base-Backbone interact. energy: 3.081 local terms energy: -110.246129 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -320.062255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.062255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.062255 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.373 local terms energy: -108.797536 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -292.719828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.719828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.719828 (E_RNA) where: Base-Base interactions energy: -194.211 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.023 local terms energy: -98.485759 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -27.293 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -178.291472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.291472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.291472 (E_RNA) where: Base-Base interactions energy: -88.652 where: short stacking energy: -55.413 Base-Backbone interact. energy: -0.298 local terms energy: -89.340635 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -13.415 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -113.659632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.659632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.659632 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -31.878 Base-Backbone interact. energy: 1.446 local terms energy: -67.640385 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -0.547 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: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.776571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.776571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.776571 (E_RNA) where: Base-Base interactions energy: -35.179 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.759 local terms energy: -69.838575 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -402.805734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.805734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.805734 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -124.974 Base-Backbone interact. energy: -0.017 local terms energy: -136.028317 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.191 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: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -375.018130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.018130 (E_RNA) where: Base-Base interactions energy: -253.765 where: short stacking energy: -108.810 Base-Backbone interact. energy: -0.635 local terms energy: -120.618581 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -33.912 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: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -380.015373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015373 (E_RNA) where: Base-Base interactions energy: -254.507 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.013 local terms energy: -125.495059 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -375.019681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.019681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.019681 (E_RNA) where: Base-Base interactions energy: -248.460 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.049 local terms energy: -126.510202 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -36.947 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -327.489473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.489473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.489473 (E_RNA) where: Base-Base interactions energy: -227.054 where: short stacking energy: -94.779 Base-Backbone interact. energy: -0.368 local terms energy: -100.067211 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -308.175137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.175137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.175137 (E_RNA) where: Base-Base interactions energy: -197.509 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.225 local terms energy: -110.440831 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -337.341218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.341218 (E_RNA) where: Base-Base interactions energy: -226.570 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.018 local terms energy: -110.752844 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -203.515088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.515088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.515088 (E_RNA) where: Base-Base interactions energy: -115.911 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.125 local terms energy: -87.478751 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -117.271719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.271719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.271719 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -18.042 Base-Backbone interact. energy: -0.476 local terms energy: -75.679054 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -110.017600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.017600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.017600 (E_RNA) where: Base-Base interactions energy: -38.936 where: short stacking energy: -34.979 Base-Backbone interact. energy: -0.033 local terms energy: -71.048635 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -396.519458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.519458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.519458 (E_RNA) where: Base-Base interactions energy: -265.270 where: short stacking energy: -110.914 Base-Backbone interact. energy: -1.092 local terms energy: -130.157326 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -381.068706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.068706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.068706 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.225 local terms energy: -120.734803 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -35.056 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -385.526907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.526907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.526907 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -120.556 Base-Backbone interact. energy: -0.078 local terms energy: -129.386577 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -34.803 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -373.602260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.602260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.602260 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.117 local terms energy: -119.055542 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -321.503799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.503799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503799 (E_RNA) where: Base-Base interactions energy: -212.090 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.286 local terms energy: -109.127688 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -20.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -294.665140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.665140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.665140 (E_RNA) where: Base-Base interactions energy: -192.179 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.064 local terms energy: -102.422148 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -320.789629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.789629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.789629 (E_RNA) where: Base-Base interactions energy: -223.830 where: short stacking energy: -94.220 Base-Backbone interact. energy: -0.012 local terms energy: -96.947841 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -29.941 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -219.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.700855 (E_RNA) where: Base-Base interactions energy: -133.095 where: short stacking energy: -58.753 Base-Backbone interact. energy: -0.367 local terms energy: -86.239437 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -120.650777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.650777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.650777 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.160 local terms energy: -74.616329 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -123.954417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.954417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.954417 (E_RNA) where: Base-Base interactions energy: -53.577 where: short stacking energy: -36.184 Base-Backbone interact. energy: -0.318 local terms energy: -70.059982 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -396.746589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.746589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.746589 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.442 local terms energy: -129.595008 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -384.133149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.133149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.133149 (E_RNA) where: Base-Base interactions energy: -256.711 where: short stacking energy: -109.556 Base-Backbone interact. energy: -0.029 local terms energy: -127.393183 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -383.655014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.655014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.655014 (E_RNA) where: Base-Base interactions energy: -256.094 where: short stacking energy: -117.152 Base-Backbone interact. energy: -0.172 local terms energy: -127.388769 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -16.103 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -382.226049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.226049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.226049 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.043 local terms energy: -115.236422 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -305.539674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.539674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.539674 (E_RNA) where: Base-Base interactions energy: -194.796 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.199 local terms energy: -110.545088 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -316.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.526502 (E_RNA) where: Base-Base interactions energy: -217.810 where: short stacking energy: -87.698 Base-Backbone interact. energy: -0.150 local terms energy: -98.566935 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -296.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.721891 (E_RNA) where: Base-Base interactions energy: -199.773 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.135 local terms energy: -96.814119 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -210.797688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.797688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.797688 (E_RNA) where: Base-Base interactions energy: -119.791 where: short stacking energy: -57.414 Base-Backbone interact. energy: -0.022 local terms energy: -90.985169 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -116.886763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.886763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.886763 (E_RNA) where: Base-Base interactions energy: -39.425 where: short stacking energy: -35.402 Base-Backbone interact. energy: 0.697 local terms energy: -78.157846 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -2.543 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: 235 Temperature: 1.350000 Total energy: -98.968858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.968858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.968858 (E_RNA) where: Base-Base interactions energy: -31.948 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.993 local terms energy: -66.027634 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: 1.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -387.682634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.682634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.682634 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -115.974 Base-Backbone interact. energy: -0.041 local terms energy: -125.112397 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -19.367 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -385.741118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741118 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.466 local terms energy: -124.662684 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -376.829255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.829255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.829255 (E_RNA) where: Base-Base interactions energy: -255.528 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.297 local terms energy: -121.004712 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -373.857567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.857567 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.516 local terms energy: -117.626920 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -309.886912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.886912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.886912 (E_RNA) where: Base-Base interactions energy: -201.952 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.036 local terms energy: -107.899573 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -319.070255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.070255 (E_RNA) where: Base-Base interactions energy: -213.347 where: short stacking energy: -94.145 Base-Backbone interact. energy: -0.029 local terms energy: -105.693588 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -275.844454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.844454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.844454 (E_RNA) where: Base-Base interactions energy: -169.589 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.364 local terms energy: -105.891419 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -217.113985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.113985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.113985 (E_RNA) where: Base-Base interactions energy: -130.686 where: short stacking energy: -62.862 Base-Backbone interact. energy: 0.040 local terms energy: -86.467800 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -16.744 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: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -115.331736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.331736 (E_RNA) where: Base-Base interactions energy: -36.527 where: short stacking energy: -34.665 Base-Backbone interact. energy: -0.138 local terms energy: -78.666439 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -100.533951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.533951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.533951 (E_RNA) where: Base-Base interactions energy: -34.611 where: short stacking energy: -35.111 Base-Backbone interact. energy: -0.944 local terms energy: -64.978666 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -0.567 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: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -394.093109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.093109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.093109 (E_RNA) where: Base-Base interactions energy: -266.435 where: short stacking energy: -113.831 Base-Backbone interact. energy: -0.288 local terms energy: -127.369810 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -388.490588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.490588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490588 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.442 local terms energy: -121.423703 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -375.106509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.106509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.106509 (E_RNA) where: Base-Base interactions energy: -253.185 where: short stacking energy: -107.910 Base-Backbone interact. energy: -0.539 local terms energy: -121.382544 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -32.963 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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -324.796581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.796581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.796581 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -95.017 Base-Backbone interact. energy: -0.313 local terms energy: -101.926780 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -356.601283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.601283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601283 (E_RNA) where: Base-Base interactions energy: -242.212 where: short stacking energy: -103.136 Base-Backbone interact. energy: 0.187 local terms energy: -114.577145 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -17.576 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -310.435046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435046 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -87.549 Base-Backbone interact. energy: -0.039 local terms energy: -104.803591 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -265.406148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.406148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.406148 (E_RNA) where: Base-Base interactions energy: -171.754 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.142 local terms energy: -93.510188 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -219.817728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.817728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.817728 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -71.843 Base-Backbone interact. energy: -0.140 local terms energy: -83.002464 where: bonds (distance) C4'-P energy: -9.178 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -116.001623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.001623 (E_RNA) where: Base-Base interactions energy: -46.819 where: short stacking energy: -42.785 Base-Backbone interact. energy: 0.189 local terms energy: -69.371932 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -116.172712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.172712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.172712 (E_RNA) where: Base-Base interactions energy: -46.763 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.108 local terms energy: -69.301950 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -397.469139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.469139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.469139 (E_RNA) where: Base-Base interactions energy: -268.108 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.008 local terms energy: -129.353344 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -383.533395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.533395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.533395 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.001 local terms energy: -122.037430 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -376.298759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.298759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.298759 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.001 local terms energy: -123.717464 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -329.692149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.692149 (E_RNA) where: Base-Base interactions energy: -230.252 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.121 local terms energy: -99.319017 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -379.295743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.295743 (E_RNA) where: Base-Base interactions energy: -257.683 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.003 local terms energy: -121.610031 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -292.494963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.494963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.494963 (E_RNA) where: Base-Base interactions energy: -190.890 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.911 local terms energy: -100.693772 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -22.336 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -244.619483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.619483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.619483 (E_RNA) where: Base-Base interactions energy: -154.015 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.164 local terms energy: -90.440039 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -205.781763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.781763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.781763 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -61.551 Base-Backbone interact. energy: -0.649 local terms energy: -73.785106 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -14.495 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -119.733283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.733283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.733283 (E_RNA) where: Base-Base interactions energy: -39.168 where: short stacking energy: -41.267 Base-Backbone interact. energy: 1.355 local terms energy: -81.919717 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -103.586217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.586217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.586217 (E_RNA) where: Base-Base interactions energy: -44.622 where: short stacking energy: -38.150 Base-Backbone interact. energy: 1.052 local terms energy: -60.015875 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: 3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -400.423926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.423926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423926 (E_RNA) where: Base-Base interactions energy: -265.251 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.557 local terms energy: -134.615198 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -378.354105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.354105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.354105 (E_RNA) where: Base-Base interactions energy: -256.043 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.033 local terms energy: -122.277469 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -377.714857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.714857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.714857 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -110.727 Base-Backbone interact. energy: -0.612 local terms energy: -120.408072 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -362.118330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.118330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.118330 (E_RNA) where: Base-Base interactions energy: -253.534 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.041 local terms energy: -108.543135 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -31.719 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: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -349.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.356001 (E_RNA) where: Base-Base interactions energy: -235.326 where: short stacking energy: -95.325 Base-Backbone interact. energy: -0.527 local terms energy: -113.502625 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -295.909656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.909656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.909656 (E_RNA) where: Base-Base interactions energy: -192.026 where: short stacking energy: -77.266 Base-Backbone interact. energy: 0.166 local terms energy: -104.049845 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -215.807869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.807869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807869 (E_RNA) where: Base-Base interactions energy: -120.730 where: short stacking energy: -59.463 Base-Backbone interact. energy: -0.385 local terms energy: -94.693091 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -13.268 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -209.745546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.745546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.745546 (E_RNA) where: Base-Base interactions energy: -121.262 where: short stacking energy: -67.885 Base-Backbone interact. energy: 1.284 local terms energy: -89.767160 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -111.624927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.624927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.624927 (E_RNA) where: Base-Base interactions energy: -43.070 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.408 local terms energy: -68.146188 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -13.688 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -122.928861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.928861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.928861 (E_RNA) where: Base-Base interactions energy: -59.217 where: short stacking energy: -42.285 Base-Backbone interact. energy: -0.438 local terms energy: -63.273594 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -382.874800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.874800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.874800 (E_RNA) where: Base-Base interactions energy: -253.986 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.027 local terms energy: -128.861255 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.652 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -384.582804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.582804 (E_RNA) where: Base-Base interactions energy: -270.803 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.514 local terms energy: -113.265194 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.643 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -380.399415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.399415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.399415 (E_RNA) where: Base-Base interactions energy: -256.252 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.002 local terms energy: -124.144975 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -35.901 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -355.906763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.906763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.906763 (E_RNA) where: Base-Base interactions energy: -245.217 where: short stacking energy: -106.390 Base-Backbone interact. energy: -0.003 local terms energy: -110.687412 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -35.617 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: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -338.906737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.906737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906737 (E_RNA) where: Base-Base interactions energy: -242.604 where: short stacking energy: -101.999 Base-Backbone interact. energy: 2.670 local terms energy: -98.972925 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -279.878157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.878157 (E_RNA) where: Base-Base interactions energy: -180.274 where: short stacking energy: -69.097 Base-Backbone interact. energy: -0.284 local terms energy: -99.320194 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -13.715 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: 240 Temperature: 1.200000 Total energy: -213.860035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.860035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.860035 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.329 local terms energy: -84.484142 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -15.420 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: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -247.864809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.864809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.864809 (E_RNA) where: Base-Base interactions energy: -147.690 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.124 local terms energy: -100.050218 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -120.576766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.576766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.576766 (E_RNA) where: Base-Base interactions energy: -39.920 where: short stacking energy: -39.123 Base-Backbone interact. energy: -0.356 local terms energy: -80.300763 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -103.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245888 (E_RNA) where: Base-Base interactions energy: -40.664 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.739 local terms energy: -61.843185 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: 1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -392.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.537465 (E_RNA) where: Base-Base interactions energy: -270.996 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.281 local terms energy: -121.260436 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -385.741915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741915 (E_RNA) where: Base-Base interactions energy: -269.987 where: short stacking energy: -114.128 Base-Backbone interact. energy: 0.012 local terms energy: -115.766659 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -357.527123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.527123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.527123 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.001 local terms energy: -105.435834 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -29.574 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -361.506895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.506895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.506895 (E_RNA) where: Base-Base interactions energy: -240.436 where: short stacking energy: -106.433 Base-Backbone interact. energy: -1.015 local terms energy: -120.056308 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -323.127464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.127464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.127464 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.121 local terms energy: -103.322579 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -300.507735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.507735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.507735 (E_RNA) where: Base-Base interactions energy: -195.854 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.601 local terms energy: -104.053548 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -230.639918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.639918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.639918 (E_RNA) where: Base-Base interactions energy: -141.566 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.705 local terms energy: -88.368763 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -224.512304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.512304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.512304 (E_RNA) where: Base-Base interactions energy: -139.760 where: short stacking energy: -63.440 Base-Backbone interact. energy: -0.603 local terms energy: -84.149403 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -13.676 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -117.004916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.004916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.004916 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -46.537 Base-Backbone interact. energy: -0.108 local terms energy: -70.359385 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -106.863262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.863262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.863262 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.197 local terms energy: -66.819528 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -2.420 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: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -397.239218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.239218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.239218 (E_RNA) where: Base-Base interactions energy: -273.682 where: short stacking energy: -125.912 Base-Backbone interact. energy: 0.378 local terms energy: -123.935546 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -378.273220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.273220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.273220 (E_RNA) where: Base-Base interactions energy: -249.352 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.001 local terms energy: -128.920865 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -33.954 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -370.026898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.026898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.026898 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -113.346 Base-Backbone interact. energy: -0.002 local terms energy: -121.014334 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -363.404638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.404638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.404638 (E_RNA) where: Base-Base interactions energy: -240.652 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.077 local terms energy: -122.675421 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -32.734 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -327.428637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.428637 (E_RNA) where: Base-Base interactions energy: -217.739 where: short stacking energy: -105.014 Base-Backbone interact. energy: -0.003 local terms energy: -109.687001 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -317.821408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.821408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.821408 (E_RNA) where: Base-Base interactions energy: -205.960 where: short stacking energy: -87.887 Base-Backbone interact. energy: -0.595 local terms energy: -111.265745 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -30.039 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -228.462463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.462463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.462463 (E_RNA) where: Base-Base interactions energy: -138.487 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.626 local terms energy: -89.349482 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -230.916190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.916190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916190 (E_RNA) where: Base-Base interactions energy: -138.479 where: short stacking energy: -70.825 Base-Backbone interact. energy: -0.196 local terms energy: -92.240846 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -18.694 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: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -118.902732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.902732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.902732 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -46.747 Base-Backbone interact. energy: 1.148 local terms energy: -71.006494 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -2.306 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -125.623483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.623483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.623483 (E_RNA) where: Base-Base interactions energy: -62.497 where: short stacking energy: -31.556 Base-Backbone interact. energy: -0.292 local terms energy: -62.834715 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -392.821450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.821450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.821450 (E_RNA) where: Base-Base interactions energy: -269.428 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.004 local terms energy: -123.390271 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -37.071 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: 243 Temperature: 0.950000 Total energy: -387.281377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.281377 (E_RNA) where: Base-Base interactions energy: -258.970 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.446 local terms energy: -127.865336 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -373.134200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.134200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.134200 (E_RNA) where: Base-Base interactions energy: -251.303 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.117 local terms energy: -121.714385 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -366.593027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593027 (E_RNA) where: Base-Base interactions energy: -252.075 where: short stacking energy: -113.586 Base-Backbone interact. energy: -0.616 local terms energy: -113.901647 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -319.271016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.271016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.271016 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.671 local terms energy: -103.410707 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -23.096 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -324.181244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.181244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.181244 (E_RNA) where: Base-Base interactions energy: -223.205 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.217 local terms energy: -100.759533 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -26.619 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -229.323903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.323903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.323903 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.660 local terms energy: -83.991145 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -16.664 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -233.528924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.528924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.528924 (E_RNA) where: Base-Base interactions energy: -145.282 where: short stacking energy: -55.453 Base-Backbone interact. energy: -1.164 local terms energy: -87.083025 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -110.927964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.927964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.927964 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.131 local terms energy: -69.691048 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -12.224 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -109.759863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759863 (E_RNA) where: Base-Base interactions energy: -30.708 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.288 local terms energy: -78.763700 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -398.221096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.221096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.221096 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.002 local terms energy: -130.303497 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -386.657371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.657371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.657371 (E_RNA) where: Base-Base interactions energy: -265.257 where: short stacking energy: -123.612 Base-Backbone interact. energy: -1.666 local terms energy: -119.733839 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -21.921 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -384.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342112 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.002 local terms energy: -122.246996 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -361.955468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.955468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.955468 (E_RNA) where: Base-Base interactions energy: -241.817 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.003 local terms energy: -120.135556 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -332.400756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.400756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.400756 (E_RNA) where: Base-Base interactions energy: -217.851 where: short stacking energy: -87.799 Base-Backbone interact. energy: -1.549 local terms energy: -112.999930 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -27.783 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -319.706914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.706914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.706914 (E_RNA) where: Base-Base interactions energy: -212.663 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.394 local terms energy: -106.649457 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -244.942151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.942151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.942151 (E_RNA) where: Base-Base interactions energy: -155.189 where: short stacking energy: -65.044 Base-Backbone interact. energy: -0.313 local terms energy: -89.440328 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -215.386696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.386696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.386696 (E_RNA) where: Base-Base interactions energy: -146.785 where: short stacking energy: -72.066 Base-Backbone interact. energy: 0.084 local terms energy: -68.685721 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -13.935 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -8.328 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -111.920738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.920738 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -32.114 Base-Backbone interact. energy: 0.479 local terms energy: -78.405541 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -16.049 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: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -105.275703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.275703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275703 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.449 local terms energy: -64.696380 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -3.157 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -400.576000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.576000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.576000 (E_RNA) where: Base-Base interactions energy: -266.393 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.950 local terms energy: -133.232655 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -385.590149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590149 (E_RNA) where: Base-Base interactions energy: -257.386 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.002 local terms energy: -128.202488 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -384.669898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.669898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.669898 (E_RNA) where: Base-Base interactions energy: -259.868 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.077 local terms energy: -124.725332 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -371.246876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.246876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.246876 (E_RNA) where: Base-Base interactions energy: -256.812 where: short stacking energy: -109.876 Base-Backbone interact. energy: -0.013 local terms energy: -114.421912 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -330.840942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.840942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.840942 (E_RNA) where: Base-Base interactions energy: -225.517 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.684 local terms energy: -104.640513 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -328.256861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256861 (E_RNA) where: Base-Base interactions energy: -225.650 where: short stacking energy: -91.783 Base-Backbone interact. energy: 1.111 local terms energy: -103.717712 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -238.497847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.497847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.497847 (E_RNA) where: Base-Base interactions energy: -147.016 where: short stacking energy: -81.709 Base-Backbone interact. energy: 0.008 local terms energy: -91.489154 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -129.902057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.902057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.902057 (E_RNA) where: Base-Base interactions energy: -55.764 where: short stacking energy: -46.185 Base-Backbone interact. energy: 0.431 local terms energy: -74.568894 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -192.016137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.016137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.016137 (E_RNA) where: Base-Base interactions energy: -116.407 where: short stacking energy: -55.721 Base-Backbone interact. energy: -0.989 local terms energy: -74.619992 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -117.066372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.066372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.066372 (E_RNA) where: Base-Base interactions energy: -49.158 where: short stacking energy: -38.785 Base-Backbone interact. energy: 1.388 local terms energy: -69.296239 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.216 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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -380.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718023 (E_RNA) where: Base-Base interactions energy: -256.593 where: short stacking energy: -109.646 Base-Backbone interact. energy: -1.339 local terms energy: -122.786225 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -21.273 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: 246 Temperature: 0.950000 Total energy: -382.499212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.499212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.499212 (E_RNA) where: Base-Base interactions energy: -262.367 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.284 local terms energy: -119.848438 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -382.770955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770955 (E_RNA) where: Base-Base interactions energy: -260.196 where: short stacking energy: -117.853 Base-Backbone interact. energy: -0.670 local terms energy: -121.905379 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -366.388001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.388001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.388001 (E_RNA) where: Base-Base interactions energy: -256.108 where: short stacking energy: -112.856 Base-Backbone interact. energy: -0.006 local terms energy: -110.273673 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -328.651262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.651262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.651262 (E_RNA) where: Base-Base interactions energy: -213.244 where: short stacking energy: -84.850 Base-Backbone interact. energy: -0.828 local terms energy: -114.578957 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -325.812352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812352 (E_RNA) where: Base-Base interactions energy: -220.316 where: short stacking energy: -89.045 Base-Backbone interact. energy: 0.373 local terms energy: -105.869131 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -237.932002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.932002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.932002 (E_RNA) where: Base-Base interactions energy: -155.609 where: short stacking energy: -67.858 Base-Backbone interact. energy: -0.630 local terms energy: -81.693028 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -146.628174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.628174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.628174 (E_RNA) where: Base-Base interactions energy: -67.632 where: short stacking energy: -40.332 Base-Backbone interact. energy: -1.660 local terms energy: -77.337123 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -140.784740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.784740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.784740 (E_RNA) where: Base-Base interactions energy: -88.423 where: short stacking energy: -34.467 Base-Backbone interact. energy: -1.401 local terms energy: -50.960626 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -106.966175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.966175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.966175 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.142 local terms energy: -67.024906 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: 1.166 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -389.615135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615135 (E_RNA) where: Base-Base interactions energy: -269.762 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.554 local terms energy: -119.299284 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -36.274 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -385.469402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.469402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.469402 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -118.342 Base-Backbone interact. energy: 1.107 local terms energy: -121.562526 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -389.614845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.614845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.614845 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -124.855 Base-Backbone interact. energy: -0.026 local terms energy: -123.907905 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -380.146308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.146308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.146308 (E_RNA) where: Base-Base interactions energy: -255.926 where: short stacking energy: -110.720 Base-Backbone interact. energy: -0.290 local terms energy: -123.930598 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -341.565023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.565023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.565023 (E_RNA) where: Base-Base interactions energy: -226.795 where: short stacking energy: -95.891 Base-Backbone interact. energy: -0.094 local terms energy: -114.675569 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -28.815 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -328.898217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.898217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.898217 (E_RNA) where: Base-Base interactions energy: -240.296 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.340 local terms energy: -88.262545 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -9.420 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: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -268.381659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.381659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.381659 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.659 local terms energy: -91.265337 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -217.459338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.459338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.459338 (E_RNA) where: Base-Base interactions energy: -122.981 where: short stacking energy: -66.855 Base-Backbone interact. energy: -0.555 local terms energy: -93.922913 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -105.263252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263252 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -32.163 Base-Backbone interact. energy: -0.788 local terms energy: -63.390795 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -111.562881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.562881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.562881 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -35.632 Base-Backbone interact. energy: -0.665 local terms energy: -71.132286 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -7.953 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: 248 Temperature: 0.900000 Total energy: -398.785363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.785363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.785363 (E_RNA) where: Base-Base interactions energy: -267.580 where: short stacking energy: -124.228 Base-Backbone interact. energy: -0.026 local terms energy: -131.179242 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -374.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.460042 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -109.359 Base-Backbone interact. energy: -0.102 local terms energy: -122.825140 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -35.344 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: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -371.440637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.440637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.440637 (E_RNA) where: Base-Base interactions energy: -264.756 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.444 local terms energy: -106.240967 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -365.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.349494 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.339 local terms energy: -120.209829 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -345.344722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.344722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.344722 (E_RNA) where: Base-Base interactions energy: -238.100 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.403 local terms energy: -106.841196 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -308.505050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.505050 (E_RNA) where: Base-Base interactions energy: -201.643 where: short stacking energy: -95.035 Base-Backbone interact. energy: -0.048 local terms energy: -106.813504 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -268.359580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.359580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.359580 (E_RNA) where: Base-Base interactions energy: -170.471 where: short stacking energy: -69.677 Base-Backbone interact. energy: 0.385 local terms energy: -98.273737 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -217.665410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665410 (E_RNA) where: Base-Base interactions energy: -138.656 where: short stacking energy: -49.789 Base-Backbone interact. energy: -0.404 local terms energy: -78.606047 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -7.814 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: 248 Temperature: 1.300000 Total energy: -120.002676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.002676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.002676 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.730 local terms energy: -64.174889 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -112.032747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.032747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.032747 (E_RNA) where: Base-Base interactions energy: -39.332 where: short stacking energy: -29.842 Base-Backbone interact. energy: -0.636 local terms energy: -72.065630 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: 1.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -393.759052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.759052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.759052 (E_RNA) where: Base-Base interactions energy: -265.486 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.015 local terms energy: -128.257212 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -383.782738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.782738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782738 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -116.553 Base-Backbone interact. energy: -0.122 local terms energy: -124.285254 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -373.651621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.651621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651621 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.084 local terms energy: -115.596185 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -338.950782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.950782 (E_RNA) where: Base-Base interactions energy: -231.307 where: short stacking energy: -94.463 Base-Backbone interact. energy: -0.073 local terms energy: -107.571531 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -30.078 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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -360.755058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.755058 (E_RNA) where: Base-Base interactions energy: -249.750 where: short stacking energy: -110.648 Base-Backbone interact. energy: -0.105 local terms energy: -110.899862 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -306.311673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.311673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.311673 (E_RNA) where: Base-Base interactions energy: -210.260 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.206 local terms energy: -95.845505 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -269.959349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.959349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.959349 (E_RNA) where: Base-Base interactions energy: -176.949 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.238 local terms energy: -92.772561 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -18.319 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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -256.748406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.748406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.748406 (E_RNA) where: Base-Base interactions energy: -176.888 where: short stacking energy: -68.721 Base-Backbone interact. energy: 0.177 local terms energy: -80.038106 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -126.102993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.102993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.102993 (E_RNA) where: Base-Base interactions energy: -47.383 where: short stacking energy: -38.271 Base-Backbone interact. energy: -0.079 local terms energy: -78.640907 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -6.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -121.086281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.086281 (E_RNA) where: Base-Base interactions energy: -50.261 where: short stacking energy: -36.358 Base-Backbone interact. energy: -0.220 local terms energy: -70.605555 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -386.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880991 (E_RNA) where: Base-Base interactions energy: -272.286 where: short stacking energy: -122.077 Base-Backbone interact. energy: -0.053 local terms energy: -114.541237 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.300 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: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -392.177771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.177771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.177771 (E_RNA) where: Base-Base interactions energy: -271.287 where: short stacking energy: -122.330 Base-Backbone interact. energy: 0.490 local terms energy: -121.380034 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -376.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.241072 (E_RNA) where: Base-Base interactions energy: -259.488 where: short stacking energy: -119.359 Base-Backbone interact. energy: 0.021 local terms energy: -116.774266 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.169 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -344.791958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.791958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.791958 (E_RNA) where: Base-Base interactions energy: -226.382 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.229 local terms energy: -118.180601 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -32.758 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: 250 Temperature: 1.100000 Total energy: -341.940274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.940274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.940274 (E_RNA) where: Base-Base interactions energy: -239.601 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.277 local terms energy: -102.062072 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -348.557609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557609 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.944 local terms energy: -112.159189 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -32.410 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -297.296156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.296156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296156 (E_RNA) where: Base-Base interactions energy: -195.637 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.040 local terms energy: -101.618657 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -228.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.362227 (E_RNA) where: Base-Base interactions energy: -139.336 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.462 local terms energy: -88.564351 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -11.359 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: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -113.262754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.262754 (E_RNA) where: Base-Base interactions energy: -31.573 where: short stacking energy: -31.573 Base-Backbone interact. energy: -0.266 local terms energy: -81.423947 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -112.544292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.544292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.544292 (E_RNA) where: Base-Base interactions energy: -34.019 where: short stacking energy: -33.439 Base-Backbone interact. energy: -0.604 local terms energy: -77.921329 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -390.133496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.133496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133496 (E_RNA) where: Base-Base interactions energy: -267.767 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.002 local terms energy: -122.364750 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -374.066723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.066723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.066723 (E_RNA) where: Base-Base interactions energy: -257.809 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.006 local terms energy: -116.251726 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -382.060831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.060831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.060831 (E_RNA) where: Base-Base interactions energy: -257.986 where: short stacking energy: -116.484 Base-Backbone interact. energy: -0.574 local terms energy: -123.500704 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -337.512149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.512149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.512149 (E_RNA) where: Base-Base interactions energy: -235.366 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.625 local terms energy: -101.521876 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -25.382 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -331.317193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.317193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.317193 (E_RNA) where: Base-Base interactions energy: -228.393 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.360 local terms energy: -102.564774 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -28.068 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -355.889658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.889658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.889658 (E_RNA) where: Base-Base interactions energy: -241.784 where: short stacking energy: -104.004 Base-Backbone interact. energy: -0.119 local terms energy: -113.985895 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.953 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: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -276.217245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.217245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.217245 (E_RNA) where: Base-Base interactions energy: -180.735 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.250 local terms energy: -95.232773 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -209.407209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.407209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.407209 (E_RNA) where: Base-Base interactions energy: -124.068 where: short stacking energy: -48.629 Base-Backbone interact. energy: -0.298 local terms energy: -85.040806 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -11.460 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: 251 Temperature: 1.300000 Total energy: -118.011988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.011988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.011988 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -40.062 Base-Backbone interact. energy: -0.136 local terms energy: -74.276580 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -106.208472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.208472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.208472 (E_RNA) where: Base-Base interactions energy: -35.996 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.154 local terms energy: -70.058983 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.254 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -396.072922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.072922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072922 (E_RNA) where: Base-Base interactions energy: -270.754 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.001 local terms energy: -125.316948 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -382.781803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.781803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.781803 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -102.994 Base-Backbone interact. energy: -0.056 local terms energy: -124.456475 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -374.430934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.430934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.430934 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.535 local terms energy: -124.746194 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -19.108 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: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -333.335250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.335250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.335250 (E_RNA) where: Base-Base interactions energy: -227.223 where: short stacking energy: -90.064 Base-Backbone interact. energy: 0.372 local terms energy: -106.484177 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -29.761 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: 252 Temperature: 1.100000 Total energy: -381.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149182 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.236 local terms energy: -122.370055 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -310.562199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.562199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.562199 (E_RNA) where: Base-Base interactions energy: -210.988 where: short stacking energy: -81.229 Base-Backbone interact. energy: -0.214 local terms energy: -99.360237 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -294.166472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.166472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166472 (E_RNA) where: Base-Base interactions energy: -188.985 where: short stacking energy: -83.584 Base-Backbone interact. energy: -0.393 local terms energy: -104.788426 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -28.224 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: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -184.109710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.109710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.109710 (E_RNA) where: Base-Base interactions energy: -111.676 where: short stacking energy: -60.979 Base-Backbone interact. energy: 3.107 local terms energy: -75.540185 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.399 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -112.875365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.875365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.875365 (E_RNA) where: Base-Base interactions energy: -47.653 where: short stacking energy: -35.532 Base-Backbone interact. energy: -0.589 local terms energy: -64.632872 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: 0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -125.997088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.997088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.997088 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -36.786 Base-Backbone interact. energy: -0.644 local terms energy: -79.511332 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -391.940033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.940033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.940033 (E_RNA) where: Base-Base interactions energy: -272.445 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.001 local terms energy: -119.493785 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -34.730 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: 253 Temperature: 0.950000 Total energy: -382.214005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.214005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.214005 (E_RNA) where: Base-Base interactions energy: -264.198 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.009 local terms energy: -118.006600 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -33.038 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -384.167926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167926 (E_RNA) where: Base-Base interactions energy: -262.508 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.222 local terms energy: -121.438135 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -364.525498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.525498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.525498 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -101.087 Base-Backbone interact. energy: 0.439 local terms energy: -114.684725 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -31.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -328.829617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.829617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.829617 (E_RNA) where: Base-Base interactions energy: -235.083 where: short stacking energy: -89.622 Base-Backbone interact. energy: -1.300 local terms energy: -92.447041 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -9.845 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -322.660029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.660029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.660029 (E_RNA) where: Base-Base interactions energy: -222.648 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.134 local terms energy: -99.877863 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -24.495 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -299.127479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.127479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.127479 (E_RNA) where: Base-Base interactions energy: -189.652 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.413 local terms energy: -109.062263 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -23.270 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: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -214.892301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.892301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.892301 (E_RNA) where: Base-Base interactions energy: -127.553 where: short stacking energy: -53.379 Base-Backbone interact. energy: -1.307 local terms energy: -86.032596 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -13.878 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: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -124.913946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.913946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.913946 (E_RNA) where: Base-Base interactions energy: -51.760 where: short stacking energy: -38.350 Base-Backbone interact. energy: -0.289 local terms energy: -72.864403 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -117.278172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.278172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.278172 (E_RNA) where: Base-Base interactions energy: -33.565 where: short stacking energy: -33.565 Base-Backbone interact. energy: 0.843 local terms energy: -84.556587 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -397.092175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.092175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.092175 (E_RNA) where: Base-Base interactions energy: -269.550 where: short stacking energy: -118.496 Base-Backbone interact. energy: -0.920 local terms energy: -126.621670 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -390.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.984475 (E_RNA) where: Base-Base interactions energy: -266.969 where: short stacking energy: -111.307 Base-Backbone interact. energy: -0.001 local terms energy: -124.014543 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -17.881 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -386.575399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.575399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575399 (E_RNA) where: Base-Base interactions energy: -256.551 where: short stacking energy: -114.231 Base-Backbone interact. energy: -0.071 local terms energy: -129.953544 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -369.357187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.357187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.357187 (E_RNA) where: Base-Base interactions energy: -243.347 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.022 local terms energy: -125.987996 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -331.957829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.957829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.957829 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.644 local terms energy: -100.232729 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -317.235070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.235070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.235070 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -90.875 Base-Backbone interact. energy: -0.015 local terms energy: -104.510965 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -297.606009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.606009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606009 (E_RNA) where: Base-Base interactions energy: -191.202 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.478 local terms energy: -105.925982 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -26.664 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -174.165920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.165920 (E_RNA) where: Base-Base interactions energy: -98.315 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.504 local terms energy: -75.346443 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -7.433 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: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -117.932676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.932676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.932676 (E_RNA) where: Base-Base interactions energy: -49.415 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.190 local terms energy: -68.327812 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -12.472 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: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -102.075714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075714 (E_RNA) where: Base-Base interactions energy: -33.329 where: short stacking energy: -29.357 Base-Backbone interact. energy: -2.143 local terms energy: -66.603336 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -389.313798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.313798 (E_RNA) where: Base-Base interactions energy: -257.334 where: short stacking energy: -115.506 Base-Backbone interact. energy: -0.415 local terms energy: -131.564025 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -39.297 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -375.656860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.656860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.656860 (E_RNA) where: Base-Base interactions energy: -255.754 where: short stacking energy: -108.717 Base-Backbone interact. energy: -0.707 local terms energy: -119.195725 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -387.816492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.816492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.816492 (E_RNA) where: Base-Base interactions energy: -267.774 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.006 local terms energy: -120.036036 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -375.857712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.857712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.857712 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.297 local terms energy: -117.255264 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -332.527162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.527162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.527162 (E_RNA) where: Base-Base interactions energy: -229.775 where: short stacking energy: -85.342 Base-Backbone interact. energy: 0.708 local terms energy: -103.459436 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.485 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -329.797043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.797043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.797043 (E_RNA) where: Base-Base interactions energy: -223.420 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.368 local terms energy: -106.009665 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -304.064211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.064211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.064211 (E_RNA) where: Base-Base interactions energy: -198.579 where: short stacking energy: -96.096 Base-Backbone interact. energy: -0.305 local terms energy: -105.180670 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -208.189594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.189594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.189594 (E_RNA) where: Base-Base interactions energy: -121.764 where: short stacking energy: -52.101 Base-Backbone interact. energy: 1.041 local terms energy: -87.466778 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -107.058317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.058317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.058317 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.583 local terms energy: -69.397977 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -3.084 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -116.379461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.379461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.379461 (E_RNA) where: Base-Base interactions energy: -37.912 where: short stacking energy: -37.912 Base-Backbone interact. energy: 0.100 local terms energy: -78.568175 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -378.363398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.363398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.363398 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.995 local terms energy: -122.606270 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -20.333 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: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -390.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.232137 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.388 local terms energy: -125.288668 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -39.941 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: 256 Temperature: 1.000000 Total energy: -380.081222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.081222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081222 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -116.039 Base-Backbone interact. energy: -0.001 local terms energy: -127.842916 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -380.534591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.534591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.534591 (E_RNA) where: Base-Base interactions energy: -253.105 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.001 local terms energy: -127.428176 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -35.220 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -333.149568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.149568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.149568 (E_RNA) where: Base-Base interactions energy: -229.946 where: short stacking energy: -100.702 Base-Backbone interact. energy: -0.066 local terms energy: -103.137623 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -314.380999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.380999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.380999 (E_RNA) where: Base-Base interactions energy: -212.907 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.952 local terms energy: -100.522199 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -263.723436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.723436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.723436 (E_RNA) where: Base-Base interactions energy: -173.123 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.063 local terms energy: -90.537510 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -19.745 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -262.824432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.824432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.824432 (E_RNA) where: Base-Base interactions energy: -179.489 where: short stacking energy: -80.168 Base-Backbone interact. energy: -0.816 local terms energy: -82.519480 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -124.847530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.847530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.847530 (E_RNA) where: Base-Base interactions energy: -51.122 where: short stacking energy: -48.816 Base-Backbone interact. energy: 1.018 local terms energy: -74.743429 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -103.170312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.170312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.170312 (E_RNA) where: Base-Base interactions energy: -29.779 where: short stacking energy: -26.739 Base-Backbone interact. energy: -0.605 local terms energy: -72.786651 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -398.267618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.267618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.267618 (E_RNA) where: Base-Base interactions energy: -276.986 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.043 local terms energy: -121.238651 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -16.603 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -385.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.188809 (E_RNA) where: Base-Base interactions energy: -262.264 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.144 local terms energy: -122.781106 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -374.770028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.770028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.770028 (E_RNA) where: Base-Base interactions energy: -263.433 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.002 local terms energy: -111.335430 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -367.168655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.168655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.168655 (E_RNA) where: Base-Base interactions energy: -249.306 where: short stacking energy: -116.136 Base-Backbone interact. energy: -0.032 local terms energy: -117.830644 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.826 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -330.576672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.576672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.576672 (E_RNA) where: Base-Base interactions energy: -221.304 where: short stacking energy: -93.905 Base-Backbone interact. energy: -1.279 local terms energy: -107.993440 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -26.561 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: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -313.691118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.691118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.691118 (E_RNA) where: Base-Base interactions energy: -210.499 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.020 local terms energy: -103.172289 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -257.198375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.198375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.198375 (E_RNA) where: Base-Base interactions energy: -173.527 where: short stacking energy: -77.790 Base-Backbone interact. energy: -0.305 local terms energy: -83.366945 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -270.018934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.018934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.018934 (E_RNA) where: Base-Base interactions energy: -180.580 where: short stacking energy: -75.132 Base-Backbone interact. energy: -1.752 local terms energy: -87.686835 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -122.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.025631 (E_RNA) where: Base-Base interactions energy: -59.127 where: short stacking energy: -38.523 Base-Backbone interact. energy: -0.155 local terms energy: -62.743572 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -104.026561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.026561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.026561 (E_RNA) where: Base-Base interactions energy: -32.906 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.663 local terms energy: -70.457778 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: 0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.258646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.258646 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.001 local terms energy: -130.795812 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -379.006538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.006538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.006538 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.014 local terms energy: -120.868217 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -35.367 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -374.563313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.563313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.563313 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.394 local terms energy: -113.531373 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -371.165743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.165743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.165743 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -110.066 Base-Backbone interact. energy: -0.254 local terms energy: -123.486654 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -339.151858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.151858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.151858 (E_RNA) where: Base-Base interactions energy: -233.921 where: short stacking energy: -88.424 Base-Backbone interact. energy: -1.954 local terms energy: -103.277082 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -322.268537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.268537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.268537 (E_RNA) where: Base-Base interactions energy: -221.062 where: short stacking energy: -97.239 Base-Backbone interact. energy: -0.206 local terms energy: -101.000077 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.657 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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -291.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400134 (E_RNA) where: Base-Base interactions energy: -190.187 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.769 local terms energy: -100.443982 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -25.100 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -241.129212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.129212 (E_RNA) where: Base-Base interactions energy: -140.974 where: short stacking energy: -59.767 Base-Backbone interact. energy: -0.539 local terms energy: -99.615579 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -106.356883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.356883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.356883 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.170 local terms energy: -63.352369 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: 0.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -99.194796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.194796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.194796 (E_RNA) where: Base-Base interactions energy: -32.665 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.656 local terms energy: -65.874626 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -389.967916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.967916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.967916 (E_RNA) where: Base-Base interactions energy: -260.173 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.285 local terms energy: -129.510010 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -21.482 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: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -377.402980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.402980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.402980 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.630 local terms energy: -117.771432 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -373.141320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.141320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.141320 (E_RNA) where: Base-Base interactions energy: -255.824 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.002 local terms energy: -117.315276 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -31.817 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -337.920826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.920826 (E_RNA) where: Base-Base interactions energy: -216.787 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.780 local terms energy: -120.354124 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -366.915845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.915845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.915845 (E_RNA) where: Base-Base interactions energy: -247.034 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.122 local terms energy: -119.759296 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -13.447 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -325.817670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.817670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817670 (E_RNA) where: Base-Base interactions energy: -228.303 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.520 local terms energy: -96.993945 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -279.352473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.352473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.352473 (E_RNA) where: Base-Base interactions energy: -181.205 where: short stacking energy: -76.353 Base-Backbone interact. energy: 2.306 local terms energy: -100.453112 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -21.005 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: 259 Temperature: 1.250000 Total energy: -112.778524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.778524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.778524 (E_RNA) where: Base-Base interactions energy: -47.019 where: short stacking energy: -45.027 Base-Backbone interact. energy: -0.226 local terms energy: -65.533443 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -215.643822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.643822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.643822 (E_RNA) where: Base-Base interactions energy: -130.438 where: short stacking energy: -54.024 Base-Backbone interact. energy: -0.364 local terms energy: -84.842182 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -106.256736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.256736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.256736 (E_RNA) where: Base-Base interactions energy: -48.882 where: short stacking energy: -41.379 Base-Backbone interact. energy: 0.273 local terms energy: -57.647552 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -387.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272901 (E_RNA) where: Base-Base interactions energy: -262.330 where: short stacking energy: -120.278 Base-Backbone interact. energy: -0.118 local terms energy: -124.825131 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -33.408 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -382.349472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.349472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.349472 (E_RNA) where: Base-Base interactions energy: -258.013 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.001 local terms energy: -124.336331 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -16.989 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: 260 Temperature: 1.000000 Total energy: -386.394896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.394896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394896 (E_RNA) where: Base-Base interactions energy: -268.454 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.001 local terms energy: -117.940469 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -339.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.689180 (E_RNA) where: Base-Base interactions energy: -230.432 where: short stacking energy: -103.618 Base-Backbone interact. energy: 0.604 local terms energy: -109.861574 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -33.475 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -323.062074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.062074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.062074 (E_RNA) where: Base-Base interactions energy: -210.265 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.234 local terms energy: -112.562680 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -27.294 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: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -355.526231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.526231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.526231 (E_RNA) where: Base-Base interactions energy: -243.846 where: short stacking energy: -102.697 Base-Backbone interact. energy: -0.726 local terms energy: -110.953658 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -29.949 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: 260 Temperature: 1.200000 Total energy: -272.877726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.877726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.877726 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -91.018 Base-Backbone interact. energy: 1.436 local terms energy: -90.030112 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -141.658989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.658989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.658989 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.267 local terms energy: -83.517691 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -13.137 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -226.117721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.117721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117721 (E_RNA) where: Base-Base interactions energy: -147.552 where: short stacking energy: -72.131 Base-Backbone interact. energy: 0.904 local terms energy: -79.469925 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -14.817 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: 260 Temperature: 1.350000 Total energy: -120.137138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.137138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.137138 (E_RNA) where: Base-Base interactions energy: -63.883 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.082 local terms energy: -56.172129 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -0.462 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -388.809368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.809368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.809368 (E_RNA) where: Base-Base interactions energy: -267.526 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.739 local terms energy: -120.544548 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -387.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699069 (E_RNA) where: Base-Base interactions energy: -263.977 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.172 local terms energy: -123.549750 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -38.718 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -373.423152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.423152 (E_RNA) where: Base-Base interactions energy: -258.790 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.241 local terms energy: -114.391373 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -30.995 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: 261 Temperature: 1.050000 Total energy: -335.021742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021742 (E_RNA) where: Base-Base interactions energy: -226.319 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.552 local terms energy: -108.150326 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -323.300954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.300954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.300954 (E_RNA) where: Base-Base interactions energy: -217.556 where: short stacking energy: -84.807 Base-Backbone interact. energy: -0.809 local terms energy: -104.936079 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -369.791341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.791341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.791341 (E_RNA) where: Base-Base interactions energy: -241.018 where: short stacking energy: -109.773 Base-Backbone interact. energy: -1.285 local terms energy: -127.488904 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -18.372 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -281.158675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.158675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.158675 (E_RNA) where: Base-Base interactions energy: -187.233 where: short stacking energy: -83.015 Base-Backbone interact. energy: -0.217 local terms energy: -93.708425 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -251.966372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.966372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.966372 (E_RNA) where: Base-Base interactions energy: -158.355 where: short stacking energy: -71.317 Base-Backbone interact. energy: 2.551 local terms energy: -96.162549 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -118.336982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.336982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.336982 (E_RNA) where: Base-Base interactions energy: -40.857 where: short stacking energy: -39.177 Base-Backbone interact. energy: 0.754 local terms energy: -78.234311 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -100.123923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.123923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.123923 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -31.743 Base-Backbone interact. energy: 0.248 local terms energy: -55.843926 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -3.775 tors. eta vs tors. theta energy: 2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -390.099722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.099722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.099722 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.176 local terms energy: -126.118119 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -377.837399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.837399 (E_RNA) where: Base-Base interactions energy: -261.634 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.153 local terms energy: -116.050450 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -389.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.083894 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -122.628 Base-Backbone interact. energy: 0.351 local terms energy: -123.708239 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -38.963 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -331.741943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.741943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.741943 (E_RNA) where: Base-Base interactions energy: -224.486 where: short stacking energy: -92.770 Base-Backbone interact. energy: -0.356 local terms energy: -106.899832 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -363.236046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.236046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.236046 (E_RNA) where: Base-Base interactions energy: -249.042 where: short stacking energy: -104.174 Base-Backbone interact. energy: -0.536 local terms energy: -113.657660 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -319.992370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.992370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992370 (E_RNA) where: Base-Base interactions energy: -220.145 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.368 local terms energy: -99.479658 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -25.999 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -287.693861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.693861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.693861 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -78.270 Base-Backbone interact. energy: 3.199 local terms energy: -102.132010 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -253.055221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055221 (E_RNA) where: Base-Base interactions energy: -160.193 where: short stacking energy: -67.018 Base-Backbone interact. energy: -0.159 local terms energy: -92.703730 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -113.787449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.787449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.787449 (E_RNA) where: Base-Base interactions energy: -43.782 where: short stacking energy: -34.107 Base-Backbone interact. energy: 1.204 local terms energy: -71.209348 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: 1.295 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -99.096505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.096505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.096505 (E_RNA) where: Base-Base interactions energy: -39.787 where: short stacking energy: -28.740 Base-Backbone interact. energy: 0.087 local terms energy: -59.396737 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: 5.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -391.320048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320048 (E_RNA) where: Base-Base interactions energy: -269.815 where: short stacking energy: -122.843 Base-Backbone interact. energy: -0.627 local terms energy: -120.877209 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -35.675 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: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -381.505267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.505267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.505267 (E_RNA) where: Base-Base interactions energy: -264.061 where: short stacking energy: -110.035 Base-Backbone interact. energy: -0.274 local terms energy: -117.170793 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -369.020845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020845 (E_RNA) where: Base-Base interactions energy: -248.711 where: short stacking energy: -114.199 Base-Backbone interact. energy: -0.000 local terms energy: -120.309106 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -365.954008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954008 (E_RNA) where: Base-Base interactions energy: -251.710 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.021 local terms energy: -114.223194 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -338.100952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.100952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.100952 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.261 local terms energy: -112.027569 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -31.411 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: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -292.400958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.400958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.400958 (E_RNA) where: Base-Base interactions energy: -187.360 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.954 local terms energy: -104.087462 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -317.463610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.463610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.463610 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -90.259 Base-Backbone interact. energy: -1.286 local terms energy: -98.333022 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -23.023 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -259.374884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.374884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.374884 (E_RNA) where: Base-Base interactions energy: -176.771 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.352 local terms energy: -82.251900 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -19.592 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: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -113.538816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.538816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.538816 (E_RNA) where: Base-Base interactions energy: -45.165 where: short stacking energy: -41.294 Base-Backbone interact. energy: 0.262 local terms energy: -68.635817 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -102.789446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.789446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.789446 (E_RNA) where: Base-Base interactions energy: -38.574 where: short stacking energy: -33.999 Base-Backbone interact. energy: -0.232 local terms energy: -63.982779 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.719 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -392.482966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.482966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.482966 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -118.481 Base-Backbone interact. energy: -0.074 local terms energy: -127.765407 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -374.374589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.374589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.374589 (E_RNA) where: Base-Base interactions energy: -248.010 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.005 local terms energy: -126.360011 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -374.915333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915333 (E_RNA) where: Base-Base interactions energy: -247.405 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.389 local terms energy: -127.120426 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -369.295369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.295369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.295369 (E_RNA) where: Base-Base interactions energy: -250.527 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.024 local terms energy: -118.744146 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -346.739666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.739666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739666 (E_RNA) where: Base-Base interactions energy: -236.898 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.287 local terms energy: -109.553946 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -310.080735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.080735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.080735 (E_RNA) where: Base-Base interactions energy: -208.261 where: short stacking energy: -88.830 Base-Backbone interact. energy: -0.441 local terms energy: -101.379640 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -270.445141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.445141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.445141 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -68.764 Base-Backbone interact. energy: -0.705 local terms energy: -83.800825 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -272.180217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.180217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.180217 (E_RNA) where: Base-Base interactions energy: -170.636 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.767 local terms energy: -100.777773 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -24.783 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -113.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.993850 (E_RNA) where: Base-Base interactions energy: -42.088 where: short stacking energy: -30.221 Base-Backbone interact. energy: -1.774 local terms energy: -70.131422 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: 1.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -118.316178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.316178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.316178 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -42.397 Base-Backbone interact. energy: -1.178 local terms energy: -60.073676 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: 1.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -394.330763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.330763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.330763 (E_RNA) where: Base-Base interactions energy: -268.679 where: short stacking energy: -121.222 Base-Backbone interact. energy: 1.559 local terms energy: -127.210486 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -391.453475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.453475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453475 (E_RNA) where: Base-Base interactions energy: -263.168 where: short stacking energy: -123.869 Base-Backbone interact. energy: -0.502 local terms energy: -127.782514 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.004 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: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -369.534470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.534470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.534470 (E_RNA) where: Base-Base interactions energy: -253.125 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.109 local terms energy: -116.300896 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -29.960 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -353.043451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.043451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.043451 (E_RNA) where: Base-Base interactions energy: -240.146 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.234 local terms energy: -112.663371 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -29.113 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -357.403129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.403129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403129 (E_RNA) where: Base-Base interactions energy: -238.601 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.025 local terms energy: -118.777020 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -37.363 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -286.702420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.702420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.702420 (E_RNA) where: Base-Base interactions energy: -206.304 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.086 local terms energy: -80.312177 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -20.092 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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -300.443324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.443324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.443324 (E_RNA) where: Base-Base interactions energy: -198.264 where: short stacking energy: -93.904 Base-Backbone interact. energy: -1.424 local terms energy: -100.755120 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -24.142 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: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -261.060059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.060059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.060059 (E_RNA) where: Base-Base interactions energy: -175.316 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.175 local terms energy: -85.569289 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -16.611 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: 265 Temperature: 1.300000 Total energy: -127.599742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.599742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.599742 (E_RNA) where: Base-Base interactions energy: -63.295 where: short stacking energy: -37.909 Base-Backbone interact. energy: -4.362 local terms energy: -59.943644 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -5.532 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -106.527563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.527563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.527563 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -20.801 Base-Backbone interact. energy: -0.634 local terms energy: -70.098721 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: 1.767 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -382.085677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.085677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.085677 (E_RNA) where: Base-Base interactions energy: -262.752 where: short stacking energy: -118.643 Base-Backbone interact. energy: -0.129 local terms energy: -119.204269 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -33.133 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: 266 Temperature: 0.950000 Total energy: -388.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.755843 (E_RNA) where: Base-Base interactions energy: -263.940 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.001 local terms energy: -124.815140 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -360.054677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.054677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054677 (E_RNA) where: Base-Base interactions energy: -242.911 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.896 local terms energy: -116.247708 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -35.395 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -373.142737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.142737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.142737 (E_RNA) where: Base-Base interactions energy: -265.125 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.091 local terms energy: -107.926619 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -363.668530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.668530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.668530 (E_RNA) where: Base-Base interactions energy: -247.254 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.002 local terms energy: -116.412967 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -298.567714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.567714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.567714 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -88.691 Base-Backbone interact. energy: -0.442 local terms energy: -92.349667 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -292.457701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.457701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.457701 (E_RNA) where: Base-Base interactions energy: -202.364 where: short stacking energy: -89.270 Base-Backbone interact. energy: -0.519 local terms energy: -89.574815 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -18.031 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -193.622656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.622656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.622656 (E_RNA) where: Base-Base interactions energy: -117.716 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.266 local terms energy: -75.640625 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -117.300599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.300599 (E_RNA) where: Base-Base interactions energy: -34.847 where: short stacking energy: -24.697 Base-Backbone interact. energy: 1.774 local terms energy: -84.227389 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -108.526516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.526516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.526516 (E_RNA) where: Base-Base interactions energy: -52.209 where: short stacking energy: -32.716 Base-Backbone interact. energy: -0.670 local terms energy: -55.647496 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -391.043741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.043741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.043741 (E_RNA) where: Base-Base interactions energy: -262.686 where: short stacking energy: -120.714 Base-Backbone interact. energy: -0.352 local terms energy: -128.005802 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -388.968494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.968494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.968494 (E_RNA) where: Base-Base interactions energy: -271.141 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.239 local terms energy: -117.587542 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -342.152189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.152189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.152189 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -93.515 Base-Backbone interact. energy: -0.264 local terms energy: -110.559972 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -28.655 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -371.480008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.480008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.480008 (E_RNA) where: Base-Base interactions energy: -256.493 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.347 local terms energy: -114.640293 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -368.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.296110 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.050 local terms energy: -120.029759 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -297.613884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.613884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.613884 (E_RNA) where: Base-Base interactions energy: -203.844 where: short stacking energy: -82.486 Base-Backbone interact. energy: 2.710 local terms energy: -96.479628 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -18.360 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -288.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.724391 (E_RNA) where: Base-Base interactions energy: -188.712 where: short stacking energy: -78.399 Base-Backbone interact. energy: 0.649 local terms energy: -100.661134 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -171.450197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.450197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.450197 (E_RNA) where: Base-Base interactions energy: -92.377 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.097 local terms energy: -78.976582 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -9.770 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: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -138.514895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.514895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.514895 (E_RNA) where: Base-Base interactions energy: -51.561 where: short stacking energy: -44.552 Base-Backbone interact. energy: -1.302 local terms energy: -85.651832 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -113.442471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.442471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.442471 (E_RNA) where: Base-Base interactions energy: -54.291 where: short stacking energy: -36.626 Base-Backbone interact. energy: -0.739 local terms energy: -58.413158 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -10.298 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -393.180766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180766 (E_RNA) where: Base-Base interactions energy: -262.842 where: short stacking energy: -123.217 Base-Backbone interact. energy: -0.037 local terms energy: -130.301566 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -36.803 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: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -383.667196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.667196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.667196 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.017 local terms energy: -122.428239 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -372.230752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.230752 (E_RNA) where: Base-Base interactions energy: -251.361 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.437 local terms energy: -120.432770 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -18.557 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: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -348.605217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.605217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.605217 (E_RNA) where: Base-Base interactions energy: -229.647 where: short stacking energy: -94.333 Base-Backbone interact. energy: -0.002 local terms energy: -118.955924 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.661 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: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -368.545426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.545426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.545426 (E_RNA) where: Base-Base interactions energy: -247.627 where: short stacking energy: -108.702 Base-Backbone interact. energy: 0.221 local terms energy: -121.139261 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -31.966 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: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -307.173146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.173146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.173146 (E_RNA) where: Base-Base interactions energy: -214.926 where: short stacking energy: -90.788 Base-Backbone interact. energy: -0.316 local terms energy: -91.930569 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -27.186 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: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -288.033678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.033678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.033678 (E_RNA) where: Base-Base interactions energy: -186.820 where: short stacking energy: -81.226 Base-Backbone interact. energy: -0.069 local terms energy: -101.144997 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -148.714063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.714063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.714063 (E_RNA) where: Base-Base interactions energy: -91.057 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.258 local terms energy: -57.398649 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -10.199 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.551 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -131.165703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.165703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.165703 (E_RNA) where: Base-Base interactions energy: -43.938 where: short stacking energy: -43.938 Base-Backbone interact. energy: -0.058 local terms energy: -87.168783 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -5.565 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: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -106.979749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.979749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.979749 (E_RNA) where: Base-Base interactions energy: -35.766 where: short stacking energy: -36.125 Base-Backbone interact. energy: 0.875 local terms energy: -72.089010 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -395.513392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.513392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513392 (E_RNA) where: Base-Base interactions energy: -264.354 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.003 local terms energy: -131.156544 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -384.435967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.435967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.435967 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -117.010 Base-Backbone interact. energy: -1.245 local terms energy: -120.336942 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -373.505840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.505840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505840 (E_RNA) where: Base-Base interactions energy: -252.445 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.220 local terms energy: -120.841373 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -373.727960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.727960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.727960 (E_RNA) where: Base-Base interactions energy: -254.515 where: short stacking energy: -117.480 Base-Backbone interact. energy: -0.001 local terms energy: -119.211823 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -15.603 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -324.764236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.764236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.764236 (E_RNA) where: Base-Base interactions energy: -222.327 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.003 local terms energy: -102.433556 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -295.081788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.081788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.081788 (E_RNA) where: Base-Base interactions energy: -210.546 where: short stacking energy: -82.398 Base-Backbone interact. energy: 0.618 local terms energy: -85.153615 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -23.595 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: 269 Temperature: 1.200000 Total energy: -315.038746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.038746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.038746 (E_RNA) where: Base-Base interactions energy: -204.287 where: short stacking energy: -91.802 Base-Backbone interact. energy: 0.466 local terms energy: -111.217185 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -127.763710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.763710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.763710 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.185 local terms energy: -72.658550 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -111.065088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065088 (E_RNA) where: Base-Base interactions energy: -44.086 where: short stacking energy: -40.269 Base-Backbone interact. energy: -0.343 local terms energy: -66.636347 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -100.894455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.894455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.894455 (E_RNA) where: Base-Base interactions energy: -18.941 where: short stacking energy: -17.195 Base-Backbone interact. energy: -1.060 local terms energy: -80.893058 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 1.743 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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -398.361357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.361357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.361357 (E_RNA) where: Base-Base interactions energy: -274.505 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.001 local terms energy: -123.855593 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -380.791987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.791987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.791987 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -117.731 Base-Backbone interact. energy: 0.915 local terms energy: -121.014690 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -378.176955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176955 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.426 local terms energy: -116.056373 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -373.067294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.067294 (E_RNA) where: Base-Base interactions energy: -260.698 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.002 local terms energy: -112.367745 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -32.652 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -338.782635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.782635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.782635 (E_RNA) where: Base-Base interactions energy: -236.007 where: short stacking energy: -91.379 Base-Backbone interact. energy: 3.199 local terms energy: -105.975017 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -286.224945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.224945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.224945 (E_RNA) where: Base-Base interactions energy: -193.214 where: short stacking energy: -83.246 Base-Backbone interact. energy: -1.920 local terms energy: -91.090571 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -301.911518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.911518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.911518 (E_RNA) where: Base-Base interactions energy: -190.655 where: short stacking energy: -87.694 Base-Backbone interact. energy: -0.605 local terms energy: -110.651328 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -142.049881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.049881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.049881 (E_RNA) where: Base-Base interactions energy: -54.857 where: short stacking energy: -50.433 Base-Backbone interact. energy: 0.109 local terms energy: -87.302079 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -12.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -107.446588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.446588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.446588 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.662 local terms energy: -63.152111 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: 3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -107.555220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.555220 (E_RNA) where: Base-Base interactions energy: -39.270 where: short stacking energy: -25.540 Base-Backbone interact. energy: 2.529 local terms energy: -70.814332 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: 5.473 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -393.711733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.711733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.711733 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -112.793 Base-Backbone interact. energy: 1.154 local terms energy: -129.589457 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -35.703 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -389.971565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.971565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.971565 (E_RNA) where: Base-Base interactions energy: -261.960 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.022 local terms energy: -127.990113 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -38.148 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: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -380.154657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154657 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.009 local terms energy: -118.746735 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -20.340 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -338.576911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.576911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.576911 (E_RNA) where: Base-Base interactions energy: -223.695 where: short stacking energy: -97.099 Base-Backbone interact. energy: -0.096 local terms energy: -114.785178 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -371.192865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.192865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.192865 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.039 local terms energy: -115.608969 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -311.331531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.331531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.331531 (E_RNA) where: Base-Base interactions energy: -211.922 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.214 local terms energy: -99.195615 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -18.664 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: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -297.719951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.719951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719951 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -77.270 Base-Backbone interact. energy: -0.094 local terms energy: -103.697340 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -25.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -121.174799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.174799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.174799 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -30.198 Base-Backbone interact. energy: 0.021 local terms energy: -74.680664 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -111.206294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.206294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.206294 (E_RNA) where: Base-Base interactions energy: -37.440 where: short stacking energy: -35.128 Base-Backbone interact. energy: -0.043 local terms energy: -73.723200 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -104.071513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.071513 (E_RNA) where: Base-Base interactions energy: -31.470 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.474 local terms energy: -72.127980 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -3.380 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: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -398.635854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.635854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.635854 (E_RNA) where: Base-Base interactions energy: -273.943 where: short stacking energy: -120.620 Base-Backbone interact. energy: -0.240 local terms energy: -124.453489 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -382.424452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.424452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424452 (E_RNA) where: Base-Base interactions energy: -256.718 where: short stacking energy: -116.929 Base-Backbone interact. energy: -0.198 local terms energy: -125.508410 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -363.244794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244794 (E_RNA) where: Base-Base interactions energy: -248.506 where: short stacking energy: -103.087 Base-Backbone interact. energy: -0.045 local terms energy: -114.693715 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -29.011 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -342.366448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.366448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.366448 (E_RNA) where: Base-Base interactions energy: -222.489 where: short stacking energy: -101.394 Base-Backbone interact. energy: -0.334 local terms energy: -119.543884 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -365.155124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155124 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -114.918 Base-Backbone interact. energy: -0.521 local terms energy: -117.048357 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -34.845 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: 272 Temperature: 1.150000 Total energy: -302.479051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.479051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.479051 (E_RNA) where: Base-Base interactions energy: -204.463 where: short stacking energy: -90.839 Base-Backbone interact. energy: -0.440 local terms energy: -97.575533 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -27.043 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -258.960075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.960075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.960075 (E_RNA) where: Base-Base interactions energy: -170.907 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.483 local terms energy: -87.570768 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -143.522097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.522097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.522097 (E_RNA) where: Base-Base interactions energy: -76.926 where: short stacking energy: -48.998 Base-Backbone interact. energy: -0.326 local terms energy: -66.270264 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -119.394330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.394330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.394330 (E_RNA) where: Base-Base interactions energy: -39.430 where: short stacking energy: -37.630 Base-Backbone interact. energy: -0.174 local terms energy: -79.791062 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -103.609004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.609004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.609004 (E_RNA) where: Base-Base interactions energy: -31.715 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.308 local terms energy: -71.585811 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -0.577 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: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -389.266829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.266829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.266829 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.023 local terms energy: -128.163883 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -383.950103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.950103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.950103 (E_RNA) where: Base-Base interactions energy: -257.715 where: short stacking energy: -118.106 Base-Backbone interact. energy: -0.323 local terms energy: -125.911984 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -376.352664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.352664 (E_RNA) where: Base-Base interactions energy: -255.376 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.008 local terms energy: -120.969240 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -35.641 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: 273 Temperature: 1.050000 Total energy: -373.237350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.237350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237350 (E_RNA) where: Base-Base interactions energy: -250.360 where: short stacking energy: -114.067 Base-Backbone interact. energy: -0.316 local terms energy: -122.560950 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -345.486037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.486037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.486037 (E_RNA) where: Base-Base interactions energy: -240.177 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.010 local terms energy: -105.298857 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -25.003 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -315.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.962101 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -80.658 Base-Backbone interact. energy: -0.143 local terms energy: -100.739590 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -251.798904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.798904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.798904 (E_RNA) where: Base-Base interactions energy: -165.088 where: short stacking energy: -72.010 Base-Backbone interact. energy: 0.471 local terms energy: -87.182469 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -14.821 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -112.658920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.658920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.658920 (E_RNA) where: Base-Base interactions energy: -40.069 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.163 local terms energy: -72.426450 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -113.059616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.059616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.059616 (E_RNA) where: Base-Base interactions energy: -39.690 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.448 local terms energy: -72.921781 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -17.691 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -111.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534933 (E_RNA) where: Base-Base interactions energy: -33.855 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.573 local terms energy: -77.107407 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -14.107 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: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -388.332776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.332776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332776 (E_RNA) where: Base-Base interactions energy: -269.259 where: short stacking energy: -120.694 Base-Backbone interact. energy: -0.006 local terms energy: -119.068173 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -36.172 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -390.943707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.943707 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.355 local terms energy: -126.549079 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.877 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: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -379.310436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.310436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.310436 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.917 local terms energy: -111.740005 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -16.265 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: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -383.120737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.120737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.120737 (E_RNA) where: Base-Base interactions energy: -262.831 where: short stacking energy: -119.073 Base-Backbone interact. energy: -0.008 local terms energy: -120.281583 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -345.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.982623 (E_RNA) where: Base-Base interactions energy: -230.589 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.663 local terms energy: -114.730271 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -330.400578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.400578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.400578 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.377 local terms energy: -102.396887 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -26.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -229.220097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.220097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.220097 (E_RNA) where: Base-Base interactions energy: -140.641 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.312 local terms energy: -88.266907 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -10.744 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: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -128.739679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739679 (E_RNA) where: Base-Base interactions energy: -66.114 where: short stacking energy: -30.520 Base-Backbone interact. energy: -0.673 local terms energy: -61.953065 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -117.196061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.196061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.196061 (E_RNA) where: Base-Base interactions energy: -38.853 where: short stacking energy: -32.249 Base-Backbone interact. energy: 0.445 local terms energy: -78.787826 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.376 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -108.670864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.670864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.670864 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.288 local terms energy: -71.972816 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -2.142 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -398.059442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059442 (E_RNA) where: Base-Base interactions energy: -269.721 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.002 local terms energy: -128.335948 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -392.339950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.339950 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.016 local terms energy: -129.997847 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -375.144860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.144860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.144860 (E_RNA) where: Base-Base interactions energy: -256.457 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.151 local terms energy: -118.536183 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -363.245159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.245159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.245159 (E_RNA) where: Base-Base interactions energy: -250.015 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.047 local terms energy: -113.184003 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -337.315406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.315406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.315406 (E_RNA) where: Base-Base interactions energy: -233.294 where: short stacking energy: -99.797 Base-Backbone interact. energy: -0.177 local terms energy: -103.844477 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -317.870182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.870182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.870182 (E_RNA) where: Base-Base interactions energy: -216.300 where: short stacking energy: -79.879 Base-Backbone interact. energy: -0.728 local terms energy: -100.842494 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -19.552 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -232.307080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.307080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.307080 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.350 local terms energy: -82.883073 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -132.659642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.659642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.659642 (E_RNA) where: Base-Base interactions energy: -58.623 where: short stacking energy: -42.317 Base-Backbone interact. energy: -0.520 local terms energy: -73.517299 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -4.059 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: 275 Temperature: 1.300000 Total energy: -112.428979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.428979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.428979 (E_RNA) where: Base-Base interactions energy: -42.203 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.423 local terms energy: -69.802756 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -106.985608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.985608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.985608 (E_RNA) where: Base-Base interactions energy: -44.750 where: short stacking energy: -28.815 Base-Backbone interact. energy: -0.186 local terms energy: -62.049733 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: 6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -401.820793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.820793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820793 (E_RNA) where: Base-Base interactions energy: -270.861 where: short stacking energy: -125.982 Base-Backbone interact. energy: -0.032 local terms energy: -130.927567 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.604 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: 276 Temperature: 0.950000 Total energy: -383.351952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.351952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.351952 (E_RNA) where: Base-Base interactions energy: -262.148 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.000 local terms energy: -121.203218 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -20.735 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: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -374.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.232567 (E_RNA) where: Base-Base interactions energy: -256.726 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.148 local terms energy: -117.358720 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -17.604 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: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -371.005915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.005915 (E_RNA) where: Base-Base interactions energy: -256.431 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.283 local terms energy: -114.291775 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -34.743 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: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -327.133695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.133695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.133695 (E_RNA) where: Base-Base interactions energy: -228.571 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.788 local terms energy: -97.774684 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -325.084281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.084281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.084281 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.103 local terms energy: -97.230595 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -256.161356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.161356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.161356 (E_RNA) where: Base-Base interactions energy: -172.222 where: short stacking energy: -67.305 Base-Backbone interact. energy: -0.762 local terms energy: -83.177823 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -16.739 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: 276 Temperature: 1.250000 Total energy: -117.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.405077 (E_RNA) where: Base-Base interactions energy: -44.460 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.855 local terms energy: -72.090086 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -124.017400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.017400 (E_RNA) where: Base-Base interactions energy: -52.415 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.244 local terms energy: -71.358041 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.003 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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -101.960584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.960584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.960584 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -28.181 Base-Backbone interact. energy: -0.204 local terms energy: -58.680371 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -386.240853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.240853 (E_RNA) where: Base-Base interactions energy: -262.037 where: short stacking energy: -115.714 Base-Backbone interact. energy: -1.174 local terms energy: -123.030146 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -17.954 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -388.791385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791385 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.064 local terms energy: -120.847704 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -367.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.638541 (E_RNA) where: Base-Base interactions energy: -253.420 where: short stacking energy: -113.233 Base-Backbone interact. energy: -0.546 local terms energy: -113.673378 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -30.607 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: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -373.956276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956276 (E_RNA) where: Base-Base interactions energy: -251.305 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.001 local terms energy: -122.650373 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -338.108923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.108923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.108923 (E_RNA) where: Base-Base interactions energy: -238.325 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.397 local terms energy: -99.386236 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -301.270900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.270900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.270900 (E_RNA) where: Base-Base interactions energy: -214.823 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.338 local terms energy: -86.109771 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -7.782 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -27.196 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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -254.924205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.924205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.924205 (E_RNA) where: Base-Base interactions energy: -161.127 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.087 local terms energy: -93.709868 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -111.804933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.804933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.804933 (E_RNA) where: Base-Base interactions energy: -42.338 where: short stacking energy: -35.548 Base-Backbone interact. energy: -0.485 local terms energy: -68.981999 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.247 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -122.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.031413 (E_RNA) where: Base-Base interactions energy: -52.565 where: short stacking energy: -26.915 Base-Backbone interact. energy: -0.953 local terms energy: -68.513415 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -0.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -105.181004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.181004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.181004 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.510 local terms energy: -55.193482 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: 5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -389.285639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.285639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.285639 (E_RNA) where: Base-Base interactions energy: -259.867 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.321 local terms energy: -129.097396 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -383.746510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.746510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.746510 (E_RNA) where: Base-Base interactions energy: -263.511 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.020 local terms energy: -120.215669 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -380.846344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.846344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.846344 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.414 local terms energy: -118.539308 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -347.820689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.820689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.820689 (E_RNA) where: Base-Base interactions energy: -242.386 where: short stacking energy: -104.346 Base-Backbone interact. energy: 0.279 local terms energy: -105.713634 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -26.385 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -334.475286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475286 (E_RNA) where: Base-Base interactions energy: -233.047 where: short stacking energy: -95.655 Base-Backbone interact. energy: 0.208 local terms energy: -101.636405 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -25.225 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -302.421917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.421917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.421917 (E_RNA) where: Base-Base interactions energy: -201.165 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.031 local terms energy: -101.225339 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -23.654 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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -267.837121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.837121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.837121 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -76.318 Base-Backbone interact. energy: -0.520 local terms energy: -99.774716 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -17.010 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: 278 Temperature: 1.250000 Total energy: -112.809119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809119 (E_RNA) where: Base-Base interactions energy: -39.434 where: short stacking energy: -28.350 Base-Backbone interact. energy: -0.495 local terms energy: -72.880609 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -1.250 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -114.828767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.828767 (E_RNA) where: Base-Base interactions energy: -47.569 where: short stacking energy: -30.232 Base-Backbone interact. energy: 0.374 local terms energy: -67.634247 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -101.898161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.898161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.898161 (E_RNA) where: Base-Base interactions energy: -42.173 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.511 local terms energy: -59.214627 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -392.135466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.135466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.135466 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.036 local terms energy: -128.410884 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -367.634621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.634621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.634621 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -109.071 Base-Backbone interact. energy: -0.686 local terms energy: -113.416320 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -32.855 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -381.542274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.542274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.542274 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.003 local terms energy: -125.616842 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -335.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.693755 (E_RNA) where: Base-Base interactions energy: -227.062 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.400 local terms energy: -108.232670 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -29.033 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: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -359.024040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.024040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024040 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.069 local terms energy: -107.739562 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -309.695418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.695418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.695418 (E_RNA) where: Base-Base interactions energy: -201.343 where: short stacking energy: -85.979 Base-Backbone interact. energy: -0.749 local terms energy: -107.603761 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -22.463 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -259.997615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.997615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.997615 (E_RNA) where: Base-Base interactions energy: -161.532 where: short stacking energy: -69.723 Base-Backbone interact. energy: -1.659 local terms energy: -96.806208 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -121.174414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.174414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.174414 (E_RNA) where: Base-Base interactions energy: -45.153 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.285 local terms energy: -75.736405 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -5.146 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: 279 Temperature: 1.300000 Total energy: -107.773369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.773369 (E_RNA) where: Base-Base interactions energy: -35.918 where: short stacking energy: -28.465 Base-Backbone interact. energy: 0.787 local terms energy: -72.642017 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: 2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -118.488136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.488136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.488136 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -36.544 Base-Backbone interact. energy: -0.216 local terms energy: -81.728122 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -398.540618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.540618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.540618 (E_RNA) where: Base-Base interactions energy: -273.422 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.627 local terms energy: -124.491941 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -39.792 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -389.322598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322598 (E_RNA) where: Base-Base interactions energy: -270.133 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.001 local terms energy: -119.188076 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -381.181144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181144 (E_RNA) where: Base-Base interactions energy: -271.900 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.007 local terms energy: -109.274384 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -342.344714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.344714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.344714 (E_RNA) where: Base-Base interactions energy: -233.557 where: short stacking energy: -95.529 Base-Backbone interact. energy: 0.790 local terms energy: -109.577991 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -27.256 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: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -357.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.053083 (E_RNA) where: Base-Base interactions energy: -245.057 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.621 local terms energy: -111.374980 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -37.220 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -311.182419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182419 (E_RNA) where: Base-Base interactions energy: -207.493 where: short stacking energy: -95.003 Base-Backbone interact. energy: -1.368 local terms energy: -102.320796 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -285.495025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.495025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.495025 (E_RNA) where: Base-Base interactions energy: -178.280 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.792 local terms energy: -106.423266 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -132.375010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375010 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -36.545 Base-Backbone interact. energy: -0.139 local terms energy: -70.589987 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -14.698 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -126.163295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.163295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.163295 (E_RNA) where: Base-Base interactions energy: -56.068 where: short stacking energy: -37.982 Base-Backbone interact. energy: 0.357 local terms energy: -70.451433 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -3.639 tors. eta vs tors. theta energy: -7.336 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: 280 Temperature: 1.350000 Total energy: -95.617076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.617076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.617076 (E_RNA) where: Base-Base interactions energy: -36.108 where: short stacking energy: -21.422 Base-Backbone interact. energy: -0.358 local terms energy: -59.151511 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -382.603639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.603639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.603639 (E_RNA) where: Base-Base interactions energy: -262.600 where: short stacking energy: -114.968 Base-Backbone interact. energy: -0.350 local terms energy: -119.654412 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -392.198701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.198701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.198701 (E_RNA) where: Base-Base interactions energy: -264.242 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.004 local terms energy: -127.953106 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -385.961239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.961239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.961239 (E_RNA) where: Base-Base interactions energy: -257.341 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.241 local terms energy: -128.379413 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.335 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: 281 Temperature: 1.050000 Total energy: -363.918490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.918490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.918490 (E_RNA) where: Base-Base interactions energy: -241.429 where: short stacking energy: -105.191 Base-Backbone interact. energy: -0.143 local terms energy: -122.346835 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -32.709 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: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -343.483233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.483233 (E_RNA) where: Base-Base interactions energy: -230.916 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.173 local terms energy: -112.394278 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -302.931555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.931555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.931555 (E_RNA) where: Base-Base interactions energy: -207.235 where: short stacking energy: -86.957 Base-Backbone interact. energy: -0.370 local terms energy: -95.326478 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -307.241815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.241815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.241815 (E_RNA) where: Base-Base interactions energy: -210.757 where: short stacking energy: -81.042 Base-Backbone interact. energy: -0.444 local terms energy: -96.040922 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -127.650668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.650668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.650668 (E_RNA) where: Base-Base interactions energy: -51.866 where: short stacking energy: -49.939 Base-Backbone interact. energy: 1.147 local terms energy: -76.932325 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -14.497 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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -118.044593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.044593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.044593 (E_RNA) where: Base-Base interactions energy: -48.527 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.176 local terms energy: -69.340841 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -12.470 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -120.060255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.060255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060255 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.071 local terms energy: -72.702403 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -390.710847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.710847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.710847 (E_RNA) where: Base-Base interactions energy: -268.966 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.669 local terms energy: -121.076616 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -17.311 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: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -392.861166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.861166 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.321 local terms energy: -128.734565 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.113 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: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -376.906429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.906429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.906429 (E_RNA) where: Base-Base interactions energy: -253.967 where: short stacking energy: -111.051 Base-Backbone interact. energy: 0.513 local terms energy: -123.452862 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -35.751 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -374.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.607040 (E_RNA) where: Base-Base interactions energy: -259.751 where: short stacking energy: -119.202 Base-Backbone interact. energy: 0.814 local terms energy: -115.669720 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -346.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.211433 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -109.421 Base-Backbone interact. energy: 0.088 local terms energy: -103.435175 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -299.495598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.495598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.495598 (E_RNA) where: Base-Base interactions energy: -198.670 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.350 local terms energy: -100.475231 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -24.011 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: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -324.182643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.182643 (E_RNA) where: Base-Base interactions energy: -222.434 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.007 local terms energy: -101.741946 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -127.022753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.022753 (E_RNA) where: Base-Base interactions energy: -52.109 where: short stacking energy: -35.756 Base-Backbone interact. energy: -0.256 local terms energy: -74.657956 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -117.693761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.693761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.693761 (E_RNA) where: Base-Base interactions energy: -46.365 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.172 local terms energy: -71.156203 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -8.266 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: 282 Temperature: 1.350000 Total energy: -98.000609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.000609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.000609 (E_RNA) where: Base-Base interactions energy: -33.935 where: short stacking energy: -22.794 Base-Backbone interact. energy: 2.725 local terms energy: -66.791033 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -0.441 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: 283 Temperature: 0.900000 Total energy: -389.354293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.354293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354293 (E_RNA) where: Base-Base interactions energy: -263.827 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.357 local terms energy: -125.169853 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -382.688791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.688791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.688791 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -118.442 Base-Backbone interact. energy: -1.602 local terms energy: -126.890368 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.883 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -377.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.495492 (E_RNA) where: Base-Base interactions energy: -254.135 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.273 local terms energy: -123.088121 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -37.383 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -363.405621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.405621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.405621 (E_RNA) where: Base-Base interactions energy: -255.698 where: short stacking energy: -116.029 Base-Backbone interact. energy: -0.030 local terms energy: -107.677518 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -337.166712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.166712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.166712 (E_RNA) where: Base-Base interactions energy: -232.395 where: short stacking energy: -103.152 Base-Backbone interact. energy: -0.487 local terms energy: -104.284694 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -33.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -318.324547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.324547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.324547 (E_RNA) where: Base-Base interactions energy: -213.366 where: short stacking energy: -91.140 Base-Backbone interact. energy: 0.632 local terms energy: -105.590093 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -19.171 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -278.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.435235 (E_RNA) where: Base-Base interactions energy: -178.530 where: short stacking energy: -82.564 Base-Backbone interact. energy: 0.368 local terms energy: -100.272687 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.739 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -124.964342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.964342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.964342 (E_RNA) where: Base-Base interactions energy: -50.382 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.525 local terms energy: -74.056698 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -13.700 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: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -110.976932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.976932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.976932 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -24.865 Base-Backbone interact. energy: 0.268 local terms energy: -73.267096 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: 6.131 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: 283 Temperature: 1.350000 Total energy: -106.354745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354745 (E_RNA) where: Base-Base interactions energy: -32.892 where: short stacking energy: -26.689 Base-Backbone interact. energy: -0.264 local terms energy: -73.199046 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.783 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: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -390.171184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.171184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.171184 (E_RNA) where: Base-Base interactions energy: -265.474 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.052 local terms energy: -124.645738 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -387.535578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.535578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.535578 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.001 local terms energy: -129.368992 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -34.038 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: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -388.460222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.460222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.460222 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.009 local terms energy: -124.551892 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -366.275474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.275474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.275474 (E_RNA) where: Base-Base interactions energy: -253.153 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.024 local terms energy: -113.098142 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -337.719760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.719760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.719760 (E_RNA) where: Base-Base interactions energy: -230.398 where: short stacking energy: -102.185 Base-Backbone interact. energy: -0.337 local terms energy: -106.984448 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -27.812 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -329.277865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.277865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.277865 (E_RNA) where: Base-Base interactions energy: -227.411 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.537 local terms energy: -101.330479 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -30.113 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -296.596443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.596443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.596443 (E_RNA) where: Base-Base interactions energy: -198.350 where: short stacking energy: -83.793 Base-Backbone interact. energy: -0.061 local terms energy: -98.184978 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -142.603476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.603476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.603476 (E_RNA) where: Base-Base interactions energy: -58.079 where: short stacking energy: -41.450 Base-Backbone interact. energy: -0.786 local terms energy: -83.739022 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -107.121703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.121703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.121703 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -19.709 Base-Backbone interact. energy: -1.623 local terms energy: -68.854791 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -96.395542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.395542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395542 (E_RNA) where: Base-Base interactions energy: -32.564 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.138 local terms energy: -63.692911 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: 3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -385.059228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.059228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.059228 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.344 local terms energy: -119.667934 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -18.573 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -373.466727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.466727 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.034 local terms energy: -121.918031 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -367.997168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.997168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.997168 (E_RNA) where: Base-Base interactions energy: -253.616 where: short stacking energy: -103.616 Base-Backbone interact. energy: 1.757 local terms energy: -116.137894 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -363.431111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.431111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.431111 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.398 local terms energy: -113.169597 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -328.263716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.263716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.263716 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.565 local terms energy: -90.986416 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -24.837 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -306.682813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.682813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.682813 (E_RNA) where: Base-Base interactions energy: -205.282 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.875 local terms energy: -100.526297 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -27.052 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: 285 Temperature: 1.200000 Total energy: -317.838299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.838299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.838299 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -78.617 Base-Backbone interact. energy: -0.381 local terms energy: -93.410040 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -116.132012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.132012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.132012 (E_RNA) where: Base-Base interactions energy: -44.202 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.240 local terms energy: -71.690151 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -117.573575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.573575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.573575 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -19.675 Base-Backbone interact. energy: -0.523 local terms energy: -66.312538 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -119.856428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.856428 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -39.748 Base-Backbone interact. energy: -0.230 local terms energy: -69.846502 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -389.298618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298618 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.624 local terms energy: -128.791263 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.610 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -390.582592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.582592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582592 (E_RNA) where: Base-Base interactions energy: -266.478 where: short stacking energy: -118.720 Base-Backbone interact. energy: -0.281 local terms energy: -123.823705 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -37.882 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -374.487011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.487011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.487011 (E_RNA) where: Base-Base interactions energy: -254.351 where: short stacking energy: -126.479 Base-Backbone interact. energy: -0.070 local terms energy: -120.065781 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -370.479192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.479192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.479192 (E_RNA) where: Base-Base interactions energy: -248.899 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.139 local terms energy: -121.440744 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -327.559110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559110 (E_RNA) where: Base-Base interactions energy: -219.542 where: short stacking energy: -96.879 Base-Backbone interact. energy: -0.776 local terms energy: -107.241341 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -28.991 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: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -304.763662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.763662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.763662 (E_RNA) where: Base-Base interactions energy: -204.066 where: short stacking energy: -84.892 Base-Backbone interact. energy: -0.110 local terms energy: -100.587702 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -300.083087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.083087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.083087 (E_RNA) where: Base-Base interactions energy: -206.450 where: short stacking energy: -76.050 Base-Backbone interact. energy: 0.399 local terms energy: -94.032632 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -23.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -113.842980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.842980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.842980 (E_RNA) where: Base-Base interactions energy: -38.729 where: short stacking energy: -35.757 Base-Backbone interact. energy: 0.062 local terms energy: -75.176715 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -115.028691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.028691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028691 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -39.211 Base-Backbone interact. energy: -0.239 local terms energy: -75.578737 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -115.739251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.739251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.739251 (E_RNA) where: Base-Base interactions energy: -41.489 where: short stacking energy: -37.043 Base-Backbone interact. energy: -0.671 local terms energy: -73.579537 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -401.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.159881 (E_RNA) where: Base-Base interactions energy: -272.685 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.017 local terms energy: -128.457514 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.065 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: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -382.733972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.733972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.733972 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.338 local terms energy: -114.091957 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -379.757333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.757333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.757333 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.805 local terms energy: -121.962644 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -372.321877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.321877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.321877 (E_RNA) where: Base-Base interactions energy: -249.095 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.032 local terms energy: -123.194836 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.576 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: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -337.419799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.419799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.419799 (E_RNA) where: Base-Base interactions energy: -229.513 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.044 local terms energy: -107.862233 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -12.191 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -312.961194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.961194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.961194 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -91.507 Base-Backbone interact. energy: -0.300 local terms energy: -98.933062 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -305.092137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.092137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.092137 (E_RNA) where: Base-Base interactions energy: -196.279 where: short stacking energy: -94.369 Base-Backbone interact. energy: 0.724 local terms energy: -109.536435 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.566 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -120.703859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.703859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.703859 (E_RNA) where: Base-Base interactions energy: -61.768 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.484 local terms energy: -58.451080 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: 5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -128.177052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.177052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.177052 (E_RNA) where: Base-Base interactions energy: -57.580 where: short stacking energy: -48.660 Base-Backbone interact. energy: 0.527 local terms energy: -71.124007 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -120.072398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.072398 (E_RNA) where: Base-Base interactions energy: -44.756 where: short stacking energy: -38.506 Base-Backbone interact. energy: -0.479 local terms energy: -74.837826 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -393.023243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.023243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.023243 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -116.854 Base-Backbone interact. energy: -0.286 local terms energy: -135.251714 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.686 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -375.626237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.626237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.626237 (E_RNA) where: Base-Base interactions energy: -257.897 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.234 local terms energy: -117.495353 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -365.029336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029336 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.720 local terms energy: -118.797259 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -30.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -376.046557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.046557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046557 (E_RNA) where: Base-Base interactions energy: -259.197 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.067 local terms energy: -116.782198 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -339.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.865852 (E_RNA) where: Base-Base interactions energy: -236.820 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.019 local terms energy: -103.026229 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -315.719110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.719110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.719110 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -85.659 Base-Backbone interact. energy: -1.120 local terms energy: -97.975926 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -24.925 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: 288 Temperature: 1.200000 Total energy: -287.036657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.036657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.036657 (E_RNA) where: Base-Base interactions energy: -189.930 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.056 local terms energy: -97.049956 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -25.488 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: 288 Temperature: 1.250000 Total energy: -151.181652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.181652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.181652 (E_RNA) where: Base-Base interactions energy: -71.176 where: short stacking energy: -48.356 Base-Backbone interact. energy: 1.463 local terms energy: -81.468242 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -121.774359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774359 (E_RNA) where: Base-Base interactions energy: -41.833 where: short stacking energy: -40.081 Base-Backbone interact. energy: -0.392 local terms energy: -79.549135 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -109.171114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.171114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.171114 (E_RNA) where: Base-Base interactions energy: -52.287 where: short stacking energy: -38.310 Base-Backbone interact. energy: -0.557 local terms energy: -56.328046 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: 1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -397.894926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.894926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.894926 (E_RNA) where: Base-Base interactions energy: -273.289 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.012 local terms energy: -124.594658 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -380.517290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.517290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.517290 (E_RNA) where: Base-Base interactions energy: -255.266 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.801 local terms energy: -124.450848 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -365.162294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162294 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -111.479 Base-Backbone interact. energy: -0.921 local terms energy: -115.744659 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.446 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -373.238173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.238173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.238173 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -114.306 Base-Backbone interact. energy: -0.008 local terms energy: -122.321333 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -333.959453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.959453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.959453 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -96.472 Base-Backbone interact. energy: 0.474 local terms energy: -101.555097 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -319.377162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.377162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.377162 (E_RNA) where: Base-Base interactions energy: -204.599 where: short stacking energy: -89.105 Base-Backbone interact. energy: -1.892 local terms energy: -112.885422 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -281.791034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.791034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.791034 (E_RNA) where: Base-Base interactions energy: -191.895 where: short stacking energy: -82.504 Base-Backbone interact. energy: -1.405 local terms energy: -88.490723 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -24.739 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: 289 Temperature: 1.250000 Total energy: -119.523767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.523767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.523767 (E_RNA) where: Base-Base interactions energy: -39.158 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.069 local terms energy: -80.297116 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -118.146476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.146476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.146476 (E_RNA) where: Base-Base interactions energy: -33.714 where: short stacking energy: -33.714 Base-Backbone interact. energy: -0.344 local terms energy: -84.087944 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -101.192485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.192485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192485 (E_RNA) where: Base-Base interactions energy: -36.894 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.365 local terms energy: -63.933143 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -7.125 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: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -392.959608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.959608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.959608 (E_RNA) where: Base-Base interactions energy: -263.320 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.048 local terms energy: -129.591626 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -389.485028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.485028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485028 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -124.929 Base-Backbone interact. energy: -0.603 local terms energy: -121.315251 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -375.043172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.043172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.043172 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -111.501 Base-Backbone interact. energy: -0.862 local terms energy: -125.648649 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -380.607017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.607017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607017 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -113.020 Base-Backbone interact. energy: 0.004 local terms energy: -122.438184 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -329.027969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.027969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.027969 (E_RNA) where: Base-Base interactions energy: -215.175 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.454 local terms energy: -113.398648 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -29.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -320.319733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.319733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.319733 (E_RNA) where: Base-Base interactions energy: -221.472 where: short stacking energy: -97.375 Base-Backbone interact. energy: -1.406 local terms energy: -97.441351 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -24.939 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -298.110934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.110934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.110934 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.317 local terms energy: -104.767127 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -126.447980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.447980 (E_RNA) where: Base-Base interactions energy: -40.389 where: short stacking energy: -38.453 Base-Backbone interact. energy: -0.247 local terms energy: -85.812627 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -10.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -117.961729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.961729 (E_RNA) where: Base-Base interactions energy: -54.163 where: short stacking energy: -28.826 Base-Backbone interact. energy: 1.466 local terms energy: -65.264712 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -111.099631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.099631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.099631 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.487 local terms energy: -72.280859 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -394.380392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.380392 (E_RNA) where: Base-Base interactions energy: -265.735 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.076 local terms energy: -128.569729 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -386.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.920473 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.758 local terms energy: -123.962085 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -380.473970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.473970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.473970 (E_RNA) where: Base-Base interactions energy: -254.157 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.071 local terms energy: -126.246615 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -360.386032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.386032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.386032 (E_RNA) where: Base-Base interactions energy: -246.216 where: short stacking energy: -110.252 Base-Backbone interact. energy: -0.267 local terms energy: -113.903718 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -32.996 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -334.544472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.544472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.544472 (E_RNA) where: Base-Base interactions energy: -233.566 where: short stacking energy: -98.066 Base-Backbone interact. energy: -0.241 local terms energy: -100.737668 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -13.567 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -313.121441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.121441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.121441 (E_RNA) where: Base-Base interactions energy: -207.927 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.636 local terms energy: -104.558584 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -313.932419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.932419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.932419 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -86.096 Base-Backbone interact. energy: -0.191 local terms energy: -101.319962 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -124.541169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.541169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.541169 (E_RNA) where: Base-Base interactions energy: -50.903 where: short stacking energy: -33.800 Base-Backbone interact. energy: -0.432 local terms energy: -73.205731 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -1.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -119.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.099321 (E_RNA) where: Base-Base interactions energy: -41.837 where: short stacking energy: -39.380 Base-Backbone interact. energy: -0.031 local terms energy: -77.230887 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -109.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441637 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.322 local terms energy: -67.618204 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -395.913082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.913082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.913082 (E_RNA) where: Base-Base interactions energy: -271.808 where: short stacking energy: -124.055 Base-Backbone interact. energy: -0.051 local terms energy: -124.054312 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -19.072 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -385.302629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.302629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302629 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.002 local terms energy: -129.372395 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -38.117 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: 292 Temperature: 1.000000 Total energy: -379.891881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.891881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.891881 (E_RNA) where: Base-Base interactions energy: -263.204 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.003 local terms energy: -116.684972 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -373.843308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.843308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.843308 (E_RNA) where: Base-Base interactions energy: -250.700 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.439 local terms energy: -122.704470 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -37.593 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: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -310.757337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757337 (E_RNA) where: Base-Base interactions energy: -210.675 where: short stacking energy: -86.716 Base-Backbone interact. energy: 0.072 local terms energy: -100.154796 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -323.243004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.243004 (E_RNA) where: Base-Base interactions energy: -227.045 where: short stacking energy: -87.532 Base-Backbone interact. energy: 1.364 local terms energy: -97.561849 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -26.994 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -309.149593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.149593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.149593 (E_RNA) where: Base-Base interactions energy: -202.398 where: short stacking energy: -76.973 Base-Backbone interact. energy: -1.050 local terms energy: -105.701617 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -123.649791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.649791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.649791 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.674 local terms energy: -80.024105 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -119.798172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.798172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.798172 (E_RNA) where: Base-Base interactions energy: -41.571 where: short stacking energy: -35.282 Base-Backbone interact. energy: 0.100 local terms energy: -78.327503 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -116.298154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.298154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.298154 (E_RNA) where: Base-Base interactions energy: -49.843 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.314 local terms energy: -65.140419 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -390.700962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.700962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700962 (E_RNA) where: Base-Base interactions energy: -272.359 where: short stacking energy: -112.763 Base-Backbone interact. energy: -1.099 local terms energy: -117.242888 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -382.251195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.251195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.251195 (E_RNA) where: Base-Base interactions energy: -258.710 where: short stacking energy: -114.249 Base-Backbone interact. energy: -1.903 local terms energy: -121.637830 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -373.703495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.703495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.703495 (E_RNA) where: Base-Base interactions energy: -257.387 where: short stacking energy: -114.811 Base-Backbone interact. energy: 0.880 local terms energy: -117.196663 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -18.125 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: 293 Temperature: 1.050000 Total energy: -377.945540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.945540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.945540 (E_RNA) where: Base-Base interactions energy: -254.664 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.025 local terms energy: -123.256923 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.294 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: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -314.119639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.119639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.119639 (E_RNA) where: Base-Base interactions energy: -220.033 where: short stacking energy: -87.656 Base-Backbone interact. energy: 1.606 local terms energy: -95.692355 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -312.440359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440359 (E_RNA) where: Base-Base interactions energy: -206.857 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.228 local terms energy: -105.354925 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -310.192689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.192689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.192689 (E_RNA) where: Base-Base interactions energy: -208.282 where: short stacking energy: -80.557 Base-Backbone interact. energy: 0.134 local terms energy: -102.045095 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -27.641 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: 293 Temperature: 1.250000 Total energy: -139.541264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541264 (E_RNA) where: Base-Base interactions energy: -55.923 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.271 local terms energy: -83.346850 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -118.631513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.631513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.631513 (E_RNA) where: Base-Base interactions energy: -51.113 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.317 local terms energy: -67.201684 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -108.572633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.572633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.572633 (E_RNA) where: Base-Base interactions energy: -36.775 where: short stacking energy: -26.800 Base-Backbone interact. energy: 0.186 local terms energy: -71.983903 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: 4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -383.197036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.197036 (E_RNA) where: Base-Base interactions energy: -259.172 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.014 local terms energy: -124.011133 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -36.283 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: 294 Temperature: 0.950000 Total energy: -383.369566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369566 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -107.376 Base-Backbone interact. energy: 0.549 local terms energy: -127.624548 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.740 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: 294 Temperature: 1.000000 Total energy: -381.413092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.413092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.413092 (E_RNA) where: Base-Base interactions energy: -260.887 where: short stacking energy: -112.169 Base-Backbone interact. energy: -0.576 local terms energy: -119.950780 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -373.583596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.583596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.583596 (E_RNA) where: Base-Base interactions energy: -253.724 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.040 local terms energy: -119.818884 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -331.635418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.635418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.635418 (E_RNA) where: Base-Base interactions energy: -219.571 where: short stacking energy: -89.970 Base-Backbone interact. energy: -0.073 local terms energy: -111.990920 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -310.487606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.487606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.487606 (E_RNA) where: Base-Base interactions energy: -215.881 where: short stacking energy: -88.182 Base-Backbone interact. energy: -0.415 local terms energy: -94.191232 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -299.761205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.761205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.761205 (E_RNA) where: Base-Base interactions energy: -196.563 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.604 local terms energy: -102.593988 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -26.665 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: 294 Temperature: 1.250000 Total energy: -112.762033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762033 (E_RNA) where: Base-Base interactions energy: -49.803 where: short stacking energy: -40.811 Base-Backbone interact. energy: -0.743 local terms energy: -62.215950 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -117.203797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203797 (E_RNA) where: Base-Base interactions energy: -39.685 where: short stacking energy: -25.986 Base-Backbone interact. energy: -1.691 local terms energy: -75.827434 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -111.287009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.287009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.287009 (E_RNA) where: Base-Base interactions energy: -43.855 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.290 local terms energy: -67.142093 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -380.933148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.933148 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.414 local terms energy: -119.927123 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -380.908568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.908568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.908568 (E_RNA) where: Base-Base interactions energy: -264.245 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.575 local terms energy: -116.089489 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -366.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391000 (E_RNA) where: Base-Base interactions energy: -252.263 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.029 local terms energy: -114.099789 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -383.038089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.038089 (E_RNA) where: Base-Base interactions energy: -266.516 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.070 local terms energy: -116.452544 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -333.437753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.437753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.437753 (E_RNA) where: Base-Base interactions energy: -233.810 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.198 local terms energy: -99.429804 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.865 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -313.889996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.889996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.889996 (E_RNA) where: Base-Base interactions energy: -215.600 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.307 local terms energy: -97.983329 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -302.195755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.195755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.195755 (E_RNA) where: Base-Base interactions energy: -200.635 where: short stacking energy: -84.994 Base-Backbone interact. energy: -0.047 local terms energy: -101.513810 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -25.532 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: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -121.833989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.833989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.833989 (E_RNA) where: Base-Base interactions energy: -44.703 where: short stacking energy: -39.332 Base-Backbone interact. energy: -1.387 local terms energy: -75.743235 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -3.288 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -108.457234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.457234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.457234 (E_RNA) where: Base-Base interactions energy: -43.681 where: short stacking energy: -35.072 Base-Backbone interact. energy: 3.008 local terms energy: -67.784556 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -4.223 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: 295 Temperature: 1.350000 Total energy: -134.459472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.459472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.459472 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -38.544 Base-Backbone interact. energy: -0.623 local terms energy: -77.221205 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -392.049731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.049731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.049731 (E_RNA) where: Base-Base interactions energy: -273.006 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.083 local terms energy: -118.960818 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.929 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -380.151683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.151683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.151683 (E_RNA) where: Base-Base interactions energy: -257.816 where: short stacking energy: -111.788 Base-Backbone interact. energy: 0.378 local terms energy: -122.713491 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -383.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.273344 (E_RNA) where: Base-Base interactions energy: -263.710 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.091 local terms energy: -119.472310 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -13.108 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -363.366653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.366653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.366653 (E_RNA) where: Base-Base interactions energy: -245.774 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.016 local terms energy: -117.576515 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -35.690 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -326.906393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.906393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.906393 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -83.254 Base-Backbone interact. energy: -0.786 local terms energy: -94.256603 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -23.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -327.659264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.659264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.659264 (E_RNA) where: Base-Base interactions energy: -218.767 where: short stacking energy: -76.679 Base-Backbone interact. energy: -0.224 local terms energy: -108.668189 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -303.359549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359549 (E_RNA) where: Base-Base interactions energy: -202.011 where: short stacking energy: -82.014 Base-Backbone interact. energy: 0.243 local terms energy: -101.592159 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -139.997404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.997404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.997404 (E_RNA) where: Base-Base interactions energy: -76.073 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.482 local terms energy: -63.442107 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -127.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.282156 (E_RNA) where: Base-Base interactions energy: -56.402 where: short stacking energy: -34.563 Base-Backbone interact. energy: -0.381 local terms energy: -70.499198 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -9.128 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -117.626570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.626570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.626570 (E_RNA) where: Base-Base interactions energy: -43.536 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.090 local terms energy: -74.000697 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -388.819914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.819914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.819914 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -110.419 Base-Backbone interact. energy: -0.090 local terms energy: -124.439026 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -34.084 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -385.464705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.464705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.464705 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -118.956 Base-Backbone interact. energy: 1.434 local terms energy: -131.935576 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -18.492 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -367.262537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.262537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.262537 (E_RNA) where: Base-Base interactions energy: -253.527 where: short stacking energy: -119.073 Base-Backbone interact. energy: -1.288 local terms energy: -112.446937 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -18.399 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -335.704152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.704152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.704152 (E_RNA) where: Base-Base interactions energy: -223.113 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.171 local terms energy: -112.420438 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -361.978532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.978532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.978532 (E_RNA) where: Base-Base interactions energy: -248.301 where: short stacking energy: -113.631 Base-Backbone interact. energy: 0.264 local terms energy: -113.941518 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -13.799 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -305.705630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.705630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.705630 (E_RNA) where: Base-Base interactions energy: -206.611 where: short stacking energy: -77.123 Base-Backbone interact. energy: 0.228 local terms energy: -99.323014 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -20.436 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -275.318236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.318236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.318236 (E_RNA) where: Base-Base interactions energy: -176.259 where: short stacking energy: -71.052 Base-Backbone interact. energy: -0.840 local terms energy: -98.218559 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -118.965890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.965890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.965890 (E_RNA) where: Base-Base interactions energy: -59.642 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.515 local terms energy: -58.808134 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -11.522 flat angles P-C4'-P energy: -14.261 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -117.067481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067481 (E_RNA) where: Base-Base interactions energy: -43.812 where: short stacking energy: -36.077 Base-Backbone interact. energy: 0.193 local terms energy: -73.449097 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -13.357 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: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -105.391200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.391200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391200 (E_RNA) where: Base-Base interactions energy: -31.179 where: short stacking energy: -28.565 Base-Backbone interact. energy: 0.552 local terms energy: -74.763680 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -384.342042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.342042 (E_RNA) where: Base-Base interactions energy: -258.577 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.435 local terms energy: -125.330201 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -376.157327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.157327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.157327 (E_RNA) where: Base-Base interactions energy: -258.963 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.015 local terms energy: -117.179357 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -375.187281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.187281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.187281 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -114.911 Base-Backbone interact. energy: -0.150 local terms energy: -125.198317 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -323.646481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.646481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.646481 (E_RNA) where: Base-Base interactions energy: -219.531 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.144 local terms energy: -103.971362 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -370.050092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.050092 (E_RNA) where: Base-Base interactions energy: -250.794 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.005 local terms energy: -119.251058 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -305.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.196230 (E_RNA) where: Base-Base interactions energy: -205.102 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.124 local terms energy: -99.970411 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -307.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.442574 (E_RNA) where: Base-Base interactions energy: -199.446 where: short stacking energy: -79.242 Base-Backbone interact. energy: -0.098 local terms energy: -107.897712 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -122.993441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.993441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.993441 (E_RNA) where: Base-Base interactions energy: -58.005 where: short stacking energy: -36.263 Base-Backbone interact. energy: 2.537 local terms energy: -67.526066 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -116.773504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.773504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.773504 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -39.155 Base-Backbone interact. energy: -0.168 local terms energy: -72.045995 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -99.937533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.937533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.937533 (E_RNA) where: Base-Base interactions energy: -38.139 where: short stacking energy: -33.465 Base-Backbone interact. energy: -1.228 local terms energy: -60.569876 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: 4.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -390.033453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.033453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.033453 (E_RNA) where: Base-Base interactions energy: -258.178 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.169 local terms energy: -131.686300 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -36.084 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -378.070244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070244 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -111.480 Base-Backbone interact. energy: -0.197 local terms energy: -109.081545 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.824 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: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -370.635164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.635164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.635164 (E_RNA) where: Base-Base interactions energy: -267.121 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.347 local terms energy: -103.167275 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -375.665614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.665614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.665614 (E_RNA) where: Base-Base interactions energy: -257.628 where: short stacking energy: -107.923 Base-Backbone interact. energy: -1.253 local terms energy: -116.784969 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -19.914 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -329.593882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.593882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.593882 (E_RNA) where: Base-Base interactions energy: -224.483 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.123 local terms energy: -104.987405 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -24.556 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: 299 Temperature: 1.150000 Total energy: -330.159102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.159102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.159102 (E_RNA) where: Base-Base interactions energy: -221.650 where: short stacking energy: -93.902 Base-Backbone interact. energy: 1.630 local terms energy: -110.139426 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -307.989114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.989114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.989114 (E_RNA) where: Base-Base interactions energy: -217.296 where: short stacking energy: -86.258 Base-Backbone interact. energy: -0.615 local terms energy: -90.078095 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -123.520063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.520063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.520063 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -31.782 Base-Backbone interact. energy: -0.682 local terms energy: -69.335693 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -123.947185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.947185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.947185 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -37.304 Base-Backbone interact. energy: -0.118 local terms energy: -79.273690 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -105.332211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.332211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.332211 (E_RNA) where: Base-Base interactions energy: -45.617 where: short stacking energy: -38.389 Base-Backbone interact. energy: -1.065 local terms energy: -58.650528 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: 1.221 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -386.764647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764647 (E_RNA) where: Base-Base interactions energy: -271.645 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.015 local terms energy: -115.104913 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -388.109031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.109031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.109031 (E_RNA) where: Base-Base interactions energy: -263.850 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.010 local terms energy: -124.249031 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.650 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -380.809080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809080 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.697 local terms energy: -117.850649 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -34.650 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -372.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.279647 (E_RNA) where: Base-Base interactions energy: -257.241 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.002 local terms energy: -115.037007 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.644 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: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -323.790621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.790621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.790621 (E_RNA) where: Base-Base interactions energy: -222.140 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.275 local terms energy: -101.375133 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -23.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -322.710370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.710370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.710370 (E_RNA) where: Base-Base interactions energy: -213.601 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.676 local terms energy: -108.434218 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -305.746187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.746187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.746187 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.075 local terms energy: -102.874145 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -138.111089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.111089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.111089 (E_RNA) where: Base-Base interactions energy: -56.203 where: short stacking energy: -33.885 Base-Backbone interact. energy: -0.413 local terms energy: -81.495212 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -104.501090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.501090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.501090 (E_RNA) where: Base-Base interactions energy: -35.296 where: short stacking energy: -34.132 Base-Backbone interact. energy: 0.492 local terms energy: -69.697254 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -1.376 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -103.614527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.614527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.614527 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.516 local terms energy: -69.969224 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -381.334376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.334376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.334376 (E_RNA) where: Base-Base interactions energy: -260.314 where: short stacking energy: -114.162 Base-Backbone interact. energy: 0.920 local terms energy: -121.940307 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -15.851 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: 301 Temperature: 0.950000 Total energy: -373.413264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.413264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413264 (E_RNA) where: Base-Base interactions energy: -244.235 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.040 local terms energy: -129.138837 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -384.295549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.295549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.295549 (E_RNA) where: Base-Base interactions energy: -256.740 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.005 local terms energy: -127.550991 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -35.617 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -364.533541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.533541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.533541 (E_RNA) where: Base-Base interactions energy: -239.621 where: short stacking energy: -107.300 Base-Backbone interact. energy: -1.915 local terms energy: -122.997403 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -340.959385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.959385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.959385 (E_RNA) where: Base-Base interactions energy: -236.985 where: short stacking energy: -107.174 Base-Backbone interact. energy: -0.770 local terms energy: -103.204255 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -355.432305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.432305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.432305 (E_RNA) where: Base-Base interactions energy: -247.586 where: short stacking energy: -108.858 Base-Backbone interact. energy: -0.236 local terms energy: -107.610153 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -330.820707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.820707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.820707 (E_RNA) where: Base-Base interactions energy: -229.794 where: short stacking energy: -81.447 Base-Backbone interact. energy: -0.656 local terms energy: -100.370403 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -110.555994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.555994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.555994 (E_RNA) where: Base-Base interactions energy: -54.665 where: short stacking energy: -34.404 Base-Backbone interact. energy: 1.968 local terms energy: -57.858713 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: 3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -123.084925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.084925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.084925 (E_RNA) where: Base-Base interactions energy: -59.271 where: short stacking energy: -39.808 Base-Backbone interact. energy: 0.789 local terms energy: -64.602920 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -113.718541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.718541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.718541 (E_RNA) where: Base-Base interactions energy: -37.421 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.779 local terms energy: -75.518876 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -389.231803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.231803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.231803 (E_RNA) where: Base-Base interactions energy: -266.538 where: short stacking energy: -116.702 Base-Backbone interact. energy: 0.073 local terms energy: -122.766529 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -37.198 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: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -389.861732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.861732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.861732 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -121.235 Base-Backbone interact. energy: -0.043 local terms energy: -126.576816 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -391.925416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.925416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.925416 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -123.491 Base-Backbone interact. energy: -0.805 local terms energy: -126.384552 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.641 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -375.251935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.251935 (E_RNA) where: Base-Base interactions energy: -256.172 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.001 local terms energy: -119.079024 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -34.684 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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -335.338155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.338155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.338155 (E_RNA) where: Base-Base interactions energy: -232.667 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.019 local terms energy: -102.652371 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.183 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -319.516522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.516522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.516522 (E_RNA) where: Base-Base interactions energy: -211.670 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.018 local terms energy: -107.828702 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -26.994 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -328.629061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.629061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.629061 (E_RNA) where: Base-Base interactions energy: -227.848 where: short stacking energy: -92.513 Base-Backbone interact. energy: -0.460 local terms energy: -100.321134 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -132.459896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.459896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.459896 (E_RNA) where: Base-Base interactions energy: -42.821 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.227 local terms energy: -89.411914 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -10.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -132.812166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.812166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.812166 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -32.055 Base-Backbone interact. energy: -1.247 local terms energy: -69.162278 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: 5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -105.672654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672654 (E_RNA) where: Base-Base interactions energy: -44.486 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.361 local terms energy: -60.825272 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -398.753051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.753051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.753051 (E_RNA) where: Base-Base interactions energy: -266.842 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.002 local terms energy: -131.909172 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -380.356391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.356391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.356391 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.663 local terms energy: -120.865199 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -391.372698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.372698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372698 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -112.572 Base-Backbone interact. energy: -0.104 local terms energy: -128.837852 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -365.896612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.896612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.896612 (E_RNA) where: Base-Base interactions energy: -243.628 where: short stacking energy: -114.710 Base-Backbone interact. energy: -1.276 local terms energy: -120.992218 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -318.367007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.367007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.367007 (E_RNA) where: Base-Base interactions energy: -218.200 where: short stacking energy: -95.978 Base-Backbone interact. energy: -0.026 local terms energy: -100.140776 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -321.070726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.070726 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.054 local terms energy: -96.515708 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -29.940 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -327.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.451267 (E_RNA) where: Base-Base interactions energy: -221.078 where: short stacking energy: -90.186 Base-Backbone interact. energy: -1.085 local terms energy: -105.289170 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -24.558 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: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -115.333692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.333692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.333692 (E_RNA) where: Base-Base interactions energy: -43.719 where: short stacking energy: -42.451 Base-Backbone interact. energy: -1.236 local terms energy: -70.378315 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -1.619 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -123.657985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.657985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.657985 (E_RNA) where: Base-Base interactions energy: -47.312 where: short stacking energy: -21.248 Base-Backbone interact. energy: -0.460 local terms energy: -75.886271 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -109.482771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.482771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.482771 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.360 local terms energy: -72.218132 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -386.787267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.787267 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.005 local terms energy: -129.224397 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -390.155176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155176 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -122.980 Base-Backbone interact. energy: -1.022 local terms energy: -129.436834 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -40.406 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -388.090061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.090061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.090061 (E_RNA) where: Base-Base interactions energy: -261.695 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.026 local terms energy: -126.368817 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -368.451307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.451307 (E_RNA) where: Base-Base interactions energy: -251.639 where: short stacking energy: -112.345 Base-Backbone interact. energy: 0.268 local terms energy: -117.079952 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -327.631154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.631154 (E_RNA) where: Base-Base interactions energy: -235.917 where: short stacking energy: -96.951 Base-Backbone interact. energy: 0.711 local terms energy: -92.425115 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -330.859286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.859286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.859286 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -89.586 Base-Backbone interact. energy: -0.190 local terms energy: -96.852723 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -283.842892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.842892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.842892 (E_RNA) where: Base-Base interactions energy: -184.247 where: short stacking energy: -79.651 Base-Backbone interact. energy: -0.110 local terms energy: -99.486688 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -22.524 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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -123.512082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.512082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.512082 (E_RNA) where: Base-Base interactions energy: -57.759 where: short stacking energy: -47.303 Base-Backbone interact. energy: -0.239 local terms energy: -65.513377 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -0.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -110.073224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.073224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.073224 (E_RNA) where: Base-Base interactions energy: -32.153 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.584 local terms energy: -77.335729 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -2.819 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: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -110.741334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.741334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.741334 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -40.130 Base-Backbone interact. energy: -0.452 local terms energy: -68.944530 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.153258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.153258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.153258 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -129.056 Base-Backbone interact. energy: 0.162 local terms energy: -123.976599 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -386.906479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.906479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.906479 (E_RNA) where: Base-Base interactions energy: -253.583 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.635 local terms energy: -132.688971 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -387.771183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.771183 (E_RNA) where: Base-Base interactions energy: -262.987 where: short stacking energy: -122.976 Base-Backbone interact. energy: -0.000 local terms energy: -124.783746 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -39.760 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -378.683177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.683177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.683177 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.851 local terms energy: -119.605592 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -332.173410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.173410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.173410 (E_RNA) where: Base-Base interactions energy: -217.505 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.025 local terms energy: -114.642955 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -308.126156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.126156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.126156 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -88.997 Base-Backbone interact. energy: -0.858 local terms energy: -108.876747 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -24.921 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: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -266.384634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.384634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.384634 (E_RNA) where: Base-Base interactions energy: -171.434 where: short stacking energy: -64.338 Base-Backbone interact. energy: -1.249 local terms energy: -93.701522 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -14.074 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: 305 Temperature: 1.250000 Total energy: -128.313942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.313942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.313942 (E_RNA) where: Base-Base interactions energy: -62.009 where: short stacking energy: -38.719 Base-Backbone interact. energy: -0.347 local terms energy: -65.957785 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -115.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.688269 (E_RNA) where: Base-Base interactions energy: -34.650 where: short stacking energy: -33.038 Base-Backbone interact. energy: -0.319 local terms energy: -80.719520 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -94.830990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.830990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.830990 (E_RNA) where: Base-Base interactions energy: -39.001 where: short stacking energy: -21.413 Base-Backbone interact. energy: -0.457 local terms energy: -55.373184 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: 1.010 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -395.726514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.726514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726514 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -125.099 Base-Backbone interact. energy: -0.159 local terms energy: -125.768643 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -38.699 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -396.508709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508709 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -120.570 Base-Backbone interact. energy: -0.716 local terms energy: -129.685748 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -377.213003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.213003 (E_RNA) where: Base-Base interactions energy: -257.310 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.170 local terms energy: -119.733606 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -380.045177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.045177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.045177 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.063 local terms energy: -124.070509 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -326.490337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.490337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.490337 (E_RNA) where: Base-Base interactions energy: -218.169 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.787 local terms energy: -107.534721 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -322.878724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878724 (E_RNA) where: Base-Base interactions energy: -225.312 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.390 local terms energy: -97.176617 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -267.808560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.808560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.808560 (E_RNA) where: Base-Base interactions energy: -167.719 where: short stacking energy: -68.912 Base-Backbone interact. energy: -0.041 local terms energy: -100.048025 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -19.709 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -111.339182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.339182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.339182 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -37.859 Base-Backbone interact. energy: -0.282 local terms energy: -73.197523 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -121.933588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.933588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.933588 (E_RNA) where: Base-Base interactions energy: -43.808 where: short stacking energy: -40.972 Base-Backbone interact. energy: -0.379 local terms energy: -77.747442 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -101.447723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.447723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.447723 (E_RNA) where: Base-Base interactions energy: -23.251 where: short stacking energy: -20.373 Base-Backbone interact. energy: -1.395 local terms energy: -76.801938 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -394.215583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.215583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.215583 (E_RNA) where: Base-Base interactions energy: -272.074 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.000 local terms energy: -122.141122 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -36.199 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -381.251212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251212 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -115.078 Base-Backbone interact. energy: 0.276 local terms energy: -126.098507 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -383.631411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.631411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.631411 (E_RNA) where: Base-Base interactions energy: -265.342 where: short stacking energy: -117.678 Base-Backbone interact. energy: -0.002 local terms energy: -118.287758 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -31.812 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: 307 Temperature: 1.050000 Total energy: -371.582102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582102 (E_RNA) where: Base-Base interactions energy: -255.040 where: short stacking energy: -117.009 Base-Backbone interact. energy: -0.014 local terms energy: -116.528382 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -20.208 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: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -328.334410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.334410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.334410 (E_RNA) where: Base-Base interactions energy: -233.545 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.202 local terms energy: -94.587486 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -327.450670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.450670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450670 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -93.843 Base-Backbone interact. energy: -0.350 local terms energy: -107.600792 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -23.074 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: 307 Temperature: 1.200000 Total energy: -278.077959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.077959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.077959 (E_RNA) where: Base-Base interactions energy: -185.175 where: short stacking energy: -69.617 Base-Backbone interact. energy: -0.413 local terms energy: -92.489536 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -1.905 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -148.172932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.172932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.172932 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -46.239 Base-Backbone interact. energy: -1.043 local terms energy: -74.162013 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -115.132884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.132884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.132884 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.281 local terms energy: -77.153778 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -109.158964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.158964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.158964 (E_RNA) where: Base-Base interactions energy: -40.648 where: short stacking energy: -32.008 Base-Backbone interact. energy: -0.399 local terms energy: -68.112582 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: 3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -388.665095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.665095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.665095 (E_RNA) where: Base-Base interactions energy: -256.684 where: short stacking energy: -113.723 Base-Backbone interact. energy: -0.714 local terms energy: -131.267743 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -390.471854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.471854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.471854 (E_RNA) where: Base-Base interactions energy: -268.137 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.006 local terms energy: -122.328867 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -372.886939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.886939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.886939 (E_RNA) where: Base-Base interactions energy: -248.780 where: short stacking energy: -110.538 Base-Backbone interact. energy: -0.001 local terms energy: -124.106457 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -370.166413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166413 (E_RNA) where: Base-Base interactions energy: -253.932 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.046 local terms energy: -116.187949 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -311.278686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.278686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.278686 (E_RNA) where: Base-Base interactions energy: -211.127 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.228 local terms energy: -99.924375 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -312.145178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.145178 (E_RNA) where: Base-Base interactions energy: -209.218 where: short stacking energy: -86.222 Base-Backbone interact. energy: 0.547 local terms energy: -103.474332 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -316.129422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129422 (E_RNA) where: Base-Base interactions energy: -207.114 where: short stacking energy: -88.304 Base-Backbone interact. energy: -0.241 local terms energy: -108.774722 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -125.871006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.871006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.871006 (E_RNA) where: Base-Base interactions energy: -43.293 where: short stacking energy: -38.968 Base-Backbone interact. energy: -1.054 local terms energy: -81.524961 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -105.422907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.422907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.422907 (E_RNA) where: Base-Base interactions energy: -45.954 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.693 local terms energy: -58.776378 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -114.195927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.195927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.195927 (E_RNA) where: Base-Base interactions energy: -37.990 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.329 local terms energy: -75.876377 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: 1.624 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -391.313716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.313716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.313716 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.328 local terms energy: -128.221765 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.497 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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -390.504225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.504225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.504225 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.148 local terms energy: -125.465663 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -375.027466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.027466 (E_RNA) where: Base-Base interactions energy: -248.195 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.157 local terms energy: -126.675144 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -13.883 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -366.561907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.561907 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.001 local terms energy: -118.773225 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -36.518 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -307.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.514494 (E_RNA) where: Base-Base interactions energy: -209.861 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.369 local terms energy: -97.284997 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -25.610 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: 309 Temperature: 1.150000 Total energy: -329.680296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.680296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.680296 (E_RNA) where: Base-Base interactions energy: -227.275 where: short stacking energy: -92.310 Base-Backbone interact. energy: -0.228 local terms energy: -102.178112 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -318.293922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.293922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.293922 (E_RNA) where: Base-Base interactions energy: -221.246 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.051 local terms energy: -96.996003 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -24.831 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -129.170203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170203 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -48.452 Base-Backbone interact. energy: -1.350 local terms energy: -63.842165 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -114.676318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.676318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.676318 (E_RNA) where: Base-Base interactions energy: -55.719 where: short stacking energy: -39.414 Base-Backbone interact. energy: 1.804 local terms energy: -60.760552 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: 4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -106.638504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.638504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638504 (E_RNA) where: Base-Base interactions energy: -33.063 where: short stacking energy: -33.063 Base-Backbone interact. energy: 0.250 local terms energy: -73.825757 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -10.082 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -392.553477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553477 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.160 local terms energy: -124.179273 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -386.951047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.951047 (E_RNA) where: Base-Base interactions energy: -265.863 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.328 local terms energy: -120.760382 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -376.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.171247 (E_RNA) where: Base-Base interactions energy: -252.530 where: short stacking energy: -114.195 Base-Backbone interact. energy: -0.000 local terms energy: -123.641405 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -366.254425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.254425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.254425 (E_RNA) where: Base-Base interactions energy: -249.370 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.098 local terms energy: -116.786380 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -330.800778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.800778 (E_RNA) where: Base-Base interactions energy: -228.661 where: short stacking energy: -97.211 Base-Backbone interact. energy: -0.196 local terms energy: -101.943905 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -298.885186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.885186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.885186 (E_RNA) where: Base-Base interactions energy: -215.947 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.174 local terms energy: -82.764576 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -316.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.849822 (E_RNA) where: Base-Base interactions energy: -204.988 where: short stacking energy: -89.738 Base-Backbone interact. energy: -0.023 local terms energy: -111.839398 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -119.140184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.140184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.140184 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.437 local terms energy: -70.518523 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -139.439512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.439512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.439512 (E_RNA) where: Base-Base interactions energy: -81.128 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.952 local terms energy: -57.359123 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.703 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: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -119.125721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.125721 (E_RNA) where: Base-Base interactions energy: -57.432 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.122 local terms energy: -61.571336 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -2.165 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -394.406408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.406408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.406408 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.788 local terms energy: -132.001708 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -37.703 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: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -386.132198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132198 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.010 local terms energy: -122.753556 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.800 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -379.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.191900 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.030 local terms energy: -130.605537 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -365.631028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.631028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.631028 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -107.598 Base-Backbone interact. energy: -0.186 local terms energy: -117.696704 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -324.386709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386709 (E_RNA) where: Base-Base interactions energy: -221.965 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.406 local terms energy: -102.015501 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -19.630 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: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -323.434027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.434027 (E_RNA) where: Base-Base interactions energy: -223.246 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.161 local terms energy: -100.026668 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -9.249 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: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -304.734467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.734467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.734467 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -80.479 Base-Backbone interact. energy: -0.073 local terms energy: -94.083555 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -22.504 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: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -118.476053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.476053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.476053 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -43.786 Base-Backbone interact. energy: -0.249 local terms energy: -69.834640 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -117.849879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.849879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.849879 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -25.080 Base-Backbone interact. energy: -1.014 local terms energy: -73.037626 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -117.983866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.983866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.983866 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -33.457 Base-Backbone interact. energy: 0.774 local terms energy: -61.917369 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: 1.736 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -392.547926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.547926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.547926 (E_RNA) where: Base-Base interactions energy: -269.099 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.638 local terms energy: -122.811424 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -38.420 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -382.969609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.969609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.969609 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.622 local terms energy: -119.888514 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -14.069 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -374.202578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.202578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.202578 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -114.973 Base-Backbone interact. energy: 0.559 local terms energy: -123.562862 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -34.006 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: 312 Temperature: 1.050000 Total energy: -375.062012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.062012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.062012 (E_RNA) where: Base-Base interactions energy: -255.661 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.270 local terms energy: -119.131024 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -338.294852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.294852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.294852 (E_RNA) where: Base-Base interactions energy: -227.748 where: short stacking energy: -103.061 Base-Backbone interact. energy: -0.203 local terms energy: -110.344225 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -309.369588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.369588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369588 (E_RNA) where: Base-Base interactions energy: -200.870 where: short stacking energy: -95.356 Base-Backbone interact. energy: 0.007 local terms energy: -108.507143 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -308.785888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.785888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.785888 (E_RNA) where: Base-Base interactions energy: -214.168 where: short stacking energy: -85.053 Base-Backbone interact. energy: -0.240 local terms energy: -94.377427 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -123.782185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.782185 (E_RNA) where: Base-Base interactions energy: -44.611 where: short stacking energy: -42.198 Base-Backbone interact. energy: -0.207 local terms energy: -78.964245 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -109.781322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.781322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.781322 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -28.276 Base-Backbone interact. energy: -0.587 local terms energy: -62.628021 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -101.420706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.420706 (E_RNA) where: Base-Base interactions energy: -32.937 where: short stacking energy: -30.734 Base-Backbone interact. energy: -1.261 local terms energy: -67.223282 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -392.331449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.331449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.331449 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -122.010 Base-Backbone interact. energy: -0.006 local terms energy: -128.448781 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -38.963 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -384.291891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.291891 (E_RNA) where: Base-Base interactions energy: -259.367 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.715 local terms energy: -124.209553 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -380.934884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.934884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.934884 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.070 local terms energy: -113.532753 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -373.416561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.416561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.416561 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.030 local terms energy: -122.450687 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -35.653 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: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -329.042094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.042094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.042094 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -92.884 Base-Backbone interact. energy: -0.060 local terms energy: -110.809361 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -319.218336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.218336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.218336 (E_RNA) where: Base-Base interactions energy: -212.794 where: short stacking energy: -94.464 Base-Backbone interact. energy: -0.015 local terms energy: -106.408573 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -311.876948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.876948 (E_RNA) where: Base-Base interactions energy: -208.539 where: short stacking energy: -86.083 Base-Backbone interact. energy: -0.362 local terms energy: -102.975789 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -114.897966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.897966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.897966 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -37.219 Base-Backbone interact. energy: 0.172 local terms energy: -77.851119 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -124.990904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.990904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.990904 (E_RNA) where: Base-Base interactions energy: -42.235 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.382 local terms energy: -82.374045 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -115.444250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.444250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.444250 (E_RNA) where: Base-Base interactions energy: -40.006 where: short stacking energy: -39.260 Base-Backbone interact. energy: -0.161 local terms energy: -75.277293 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -393.037814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.037814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.037814 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -117.711 Base-Backbone interact. energy: -0.001 local terms energy: -126.715560 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -387.926945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.926945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.926945 (E_RNA) where: Base-Base interactions energy: -275.466 where: short stacking energy: -120.038 Base-Backbone interact. energy: -0.443 local terms energy: -112.018088 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -378.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.788938 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -113.361 Base-Backbone interact. energy: -0.314 local terms energy: -126.002997 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -18.681 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -373.055746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.055746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.055746 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.444 local terms energy: -115.198045 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.231 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: 5, replica: 5 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -338.848094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.848094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.848094 (E_RNA) where: Base-Base interactions energy: -225.604 where: short stacking energy: -92.445 Base-Backbone interact. energy: -0.232 local terms energy: -113.011596 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -20.200 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -340.252608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.252608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.252608 (E_RNA) where: Base-Base interactions energy: -236.413 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.018 local terms energy: -103.822306 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -313.282737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282737 (E_RNA) where: Base-Base interactions energy: -206.307 where: short stacking energy: -82.977 Base-Backbone interact. energy: -1.233 local terms energy: -105.742883 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -115.958034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.958034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.958034 (E_RNA) where: Base-Base interactions energy: -48.112 where: short stacking energy: -48.112 Base-Backbone interact. energy: 0.532 local terms energy: -68.377765 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -118.498847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498847 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -37.466 Base-Backbone interact. energy: 0.732 local terms energy: -79.510143 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -5.145 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: 314 Temperature: 1.350000 Total energy: -112.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539753 (E_RNA) where: Base-Base interactions energy: -36.886 where: short stacking energy: -34.261 Base-Backbone interact. energy: 0.474 local terms energy: -76.127317 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: 1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -394.703763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.703763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.703763 (E_RNA) where: Base-Base interactions energy: -266.246 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.462 local terms energy: -127.996204 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -372.622120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622120 (E_RNA) where: Base-Base interactions energy: -255.719 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.586 local terms energy: -116.317379 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -15.302 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -373.883247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.883247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.883247 (E_RNA) where: Base-Base interactions energy: -257.146 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.218 local terms energy: -116.519463 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -34.558 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -368.352802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.352802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.352802 (E_RNA) where: Base-Base interactions energy: -249.457 where: short stacking energy: -110.595 Base-Backbone interact. energy: -1.148 local terms energy: -117.747659 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.908 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: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -327.876333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.876333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.876333 (E_RNA) where: Base-Base interactions energy: -224.442 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.274 local terms energy: -103.160139 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -326.373109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.373109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.373109 (E_RNA) where: Base-Base interactions energy: -224.634 where: short stacking energy: -88.740 Base-Backbone interact. energy: -0.074 local terms energy: -101.664929 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -23.959 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: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -300.041221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.041221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.041221 (E_RNA) where: Base-Base interactions energy: -205.634 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.813 local terms energy: -93.594389 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -114.596786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.596786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.596786 (E_RNA) where: Base-Base interactions energy: -48.660 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.837 local terms energy: -65.100274 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -109.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.338530 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -27.768 Base-Backbone interact. energy: -1.286 local terms energy: -66.987031 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -100.286778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.286778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.286778 (E_RNA) where: Base-Base interactions energy: -31.610 where: short stacking energy: -23.812 Base-Backbone interact. energy: -0.258 local terms energy: -68.418845 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: 5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -399.962016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.962016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.962016 (E_RNA) where: Base-Base interactions energy: -271.780 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.826 local terms energy: -127.356946 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -384.466650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.466650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.466650 (E_RNA) where: Base-Base interactions energy: -258.785 where: short stacking energy: -119.490 Base-Backbone interact. energy: -0.732 local terms energy: -124.949277 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -383.191954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191954 (E_RNA) where: Base-Base interactions energy: -256.935 where: short stacking energy: -105.435 Base-Backbone interact. energy: -0.033 local terms energy: -126.223410 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -371.077585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.077585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.077585 (E_RNA) where: Base-Base interactions energy: -242.506 where: short stacking energy: -110.020 Base-Backbone interact. energy: 0.331 local terms energy: -128.902322 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -329.169485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169485 (E_RNA) where: Base-Base interactions energy: -212.219 where: short stacking energy: -83.831 Base-Backbone interact. energy: 0.300 local terms energy: -117.250344 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -25.092 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -316.187416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.187416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.187416 (E_RNA) where: Base-Base interactions energy: -216.256 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.564 local terms energy: -99.367944 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -22.009 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: 316 Temperature: 1.200000 Total energy: -291.463149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.463149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.463149 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -87.502 Base-Backbone interact. energy: -0.184 local terms energy: -93.654607 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -116.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.055515 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -34.073 Base-Backbone interact. energy: -0.215 local terms energy: -74.351335 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: 2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -123.870635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.870635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.870635 (E_RNA) where: Base-Base interactions energy: -53.369 where: short stacking energy: -34.086 Base-Backbone interact. energy: -0.033 local terms energy: -70.468465 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -114.186383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.186383 (E_RNA) where: Base-Base interactions energy: -39.912 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.538 local terms energy: -73.736637 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -3.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -393.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.004383 (E_RNA) where: Base-Base interactions energy: -275.222 where: short stacking energy: -122.854 Base-Backbone interact. energy: 0.010 local terms energy: -117.792885 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -372.385185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.385185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385185 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.137 local terms energy: -115.707464 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -366.880256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880256 (E_RNA) where: Base-Base interactions energy: -245.439 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.708 local terms energy: -120.732690 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -370.992587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.992587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992587 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.013 local terms energy: -115.761092 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -326.480215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.480215 (E_RNA) where: Base-Base interactions energy: -223.385 where: short stacking energy: -92.516 Base-Backbone interact. energy: -0.484 local terms energy: -102.611800 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -25.109 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: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -316.821576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.821576 (E_RNA) where: Base-Base interactions energy: -218.692 where: short stacking energy: -92.476 Base-Backbone interact. energy: -0.444 local terms energy: -97.685772 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -316.153619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.153619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.153619 (E_RNA) where: Base-Base interactions energy: -209.614 where: short stacking energy: -87.557 Base-Backbone interact. energy: -0.258 local terms energy: -106.281252 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -24.761 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -115.947055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.947055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.947055 (E_RNA) where: Base-Base interactions energy: -45.789 where: short stacking energy: -23.091 Base-Backbone interact. energy: 0.029 local terms energy: -70.186873 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -114.105900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.105900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.105900 (E_RNA) where: Base-Base interactions energy: -50.422 where: short stacking energy: -38.509 Base-Backbone interact. energy: 2.204 local terms energy: -65.887698 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -96.217629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.217629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.217629 (E_RNA) where: Base-Base interactions energy: -34.018 where: short stacking energy: -19.006 Base-Backbone interact. energy: -0.114 local terms energy: -62.085912 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -390.998155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.998155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.998155 (E_RNA) where: Base-Base interactions energy: -266.901 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.515 local terms energy: -123.582251 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -388.916131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916131 (E_RNA) where: Base-Base interactions energy: -264.782 where: short stacking energy: -120.740 Base-Backbone interact. energy: -0.051 local terms energy: -124.082744 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -386.398969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.398969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.398969 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.001 local terms energy: -124.463909 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -20.697 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -374.238953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.238953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.238953 (E_RNA) where: Base-Base interactions energy: -255.257 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.512 local terms energy: -118.469946 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -37.281 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -330.791601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.791601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.791601 (E_RNA) where: Base-Base interactions energy: -231.878 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.448 local terms energy: -98.465211 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -294.400787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.400787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.400787 (E_RNA) where: Base-Base interactions energy: -211.893 where: short stacking energy: -84.640 Base-Backbone interact. energy: 6.204 local terms energy: -88.711394 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -318.665882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.665882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.665882 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.207 local terms energy: -104.747894 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -130.020555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.020555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.020555 (E_RNA) where: Base-Base interactions energy: -61.950 where: short stacking energy: -34.264 Base-Backbone interact. energy: -1.178 local terms energy: -66.893116 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -12.624 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -112.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.367730 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.266 local terms energy: -66.780554 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -114.493823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.493823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.493823 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -30.023 Base-Backbone interact. energy: 0.091 local terms energy: -84.409969 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -387.117640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.117640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.117640 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.035 local terms energy: -124.579161 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.412 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: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -387.197674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.197674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197674 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -115.574 Base-Backbone interact. energy: -0.005 local terms energy: -119.293697 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -378.887068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.887068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.887068 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.000 local terms energy: -121.410189 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -364.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.397004 (E_RNA) where: Base-Base interactions energy: -244.834 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.433 local terms energy: -119.130846 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.540 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -328.559666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.559666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.559666 (E_RNA) where: Base-Base interactions energy: -221.594 where: short stacking energy: -95.797 Base-Backbone interact. energy: -0.542 local terms energy: -106.423990 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -332.291771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.291771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.291771 (E_RNA) where: Base-Base interactions energy: -226.674 where: short stacking energy: -94.905 Base-Backbone interact. energy: 0.413 local terms energy: -106.031096 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -299.437842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.437842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.437842 (E_RNA) where: Base-Base interactions energy: -197.592 where: short stacking energy: -75.552 Base-Backbone interact. energy: -0.208 local terms energy: -101.638718 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -116.931950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.931950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.931950 (E_RNA) where: Base-Base interactions energy: -46.267 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.590 local terms energy: -70.075237 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -13.135 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: 319 Temperature: 1.300000 Total energy: -134.293849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.293849 (E_RNA) where: Base-Base interactions energy: -51.551 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.584 local terms energy: -82.159570 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -106.785434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.785434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.785434 (E_RNA) where: Base-Base interactions energy: -34.249 where: short stacking energy: -26.945 Base-Backbone interact. energy: 0.418 local terms energy: -72.954760 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -383.748200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.748200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.748200 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -117.497 Base-Backbone interact. energy: -0.211 local terms energy: -127.269817 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -387.984109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.984109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.984109 (E_RNA) where: Base-Base interactions energy: -262.796 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.010 local terms energy: -125.177906 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -16.524 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: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -368.290074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.290074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.290074 (E_RNA) where: Base-Base interactions energy: -252.612 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.006 local terms energy: -115.671616 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -371.987620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.987620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.987620 (E_RNA) where: Base-Base interactions energy: -252.847 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.003 local terms energy: -119.138136 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -343.874301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.874301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.874301 (E_RNA) where: Base-Base interactions energy: -223.307 where: short stacking energy: -98.004 Base-Backbone interact. energy: 0.451 local terms energy: -121.018951 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -341.188766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.188766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188766 (E_RNA) where: Base-Base interactions energy: -220.327 where: short stacking energy: -90.256 Base-Backbone interact. energy: -1.051 local terms energy: -119.811006 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -32.046 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -134.437009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437009 (E_RNA) where: Base-Base interactions energy: -75.814 where: short stacking energy: -29.257 Base-Backbone interact. energy: 1.503 local terms energy: -60.126435 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: 5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -201.880000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.880000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880000 (E_RNA) where: Base-Base interactions energy: -115.851 where: short stacking energy: -51.866 Base-Backbone interact. energy: 0.277 local terms energy: -86.306195 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -121.555492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.555492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.555492 (E_RNA) where: Base-Base interactions energy: -37.928 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.119 local terms energy: -83.508372 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -105.563987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.563987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.563987 (E_RNA) where: Base-Base interactions energy: -36.992 where: short stacking energy: -24.824 Base-Backbone interact. energy: -0.979 local terms energy: -67.592451 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -7.231 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: 321 Temperature: 0.900000 Total energy: -400.389546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.389546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.389546 (E_RNA) where: Base-Base interactions energy: -275.317 where: short stacking energy: -124.023 Base-Backbone interact. energy: -0.913 local terms energy: -124.159879 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -389.534951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.534951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.534951 (E_RNA) where: Base-Base interactions energy: -265.530 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.096 local terms energy: -123.909207 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.701 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: 321 Temperature: 1.000000 Total energy: -377.819996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.819996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.819996 (E_RNA) where: Base-Base interactions energy: -257.475 where: short stacking energy: -118.543 Base-Backbone interact. energy: -0.004 local terms energy: -120.341557 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.676 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: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -351.719008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.719008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.719008 (E_RNA) where: Base-Base interactions energy: -231.388 where: short stacking energy: -108.581 Base-Backbone interact. energy: -0.002 local terms energy: -120.328937 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -30.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -367.631220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.631220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.631220 (E_RNA) where: Base-Base interactions energy: -243.399 where: short stacking energy: -108.211 Base-Backbone interact. energy: -0.042 local terms energy: -124.190213 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.801 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -321.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.130413 (E_RNA) where: Base-Base interactions energy: -209.026 where: short stacking energy: -90.789 Base-Backbone interact. energy: -0.663 local terms energy: -111.441562 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -26.654 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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -130.156698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.156698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.156698 (E_RNA) where: Base-Base interactions energy: -64.007 where: short stacking energy: -32.617 Base-Backbone interact. energy: -0.335 local terms energy: -65.814418 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: 0.374 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -133.656039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.656039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.656039 (E_RNA) where: Base-Base interactions energy: -52.053 where: short stacking energy: -48.573 Base-Backbone interact. energy: 0.236 local terms energy: -81.839192 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -221.826763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.826763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826763 (E_RNA) where: Base-Base interactions energy: -143.237 where: short stacking energy: -59.903 Base-Backbone interact. energy: 1.581 local terms energy: -80.170805 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -107.210368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.210368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.210368 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -46.023 Base-Backbone interact. energy: -0.176 local terms energy: -61.011265 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -396.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.725736 (E_RNA) where: Base-Base interactions energy: -266.200 where: short stacking energy: -119.236 Base-Backbone interact. energy: -2.023 local terms energy: -128.503173 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -387.604542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.604542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.604542 (E_RNA) where: Base-Base interactions energy: -267.790 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.442 local terms energy: -119.372740 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.484 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -386.285587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.285587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285587 (E_RNA) where: Base-Base interactions energy: -261.054 where: short stacking energy: -120.333 Base-Backbone interact. energy: -2.057 local terms energy: -123.174177 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.132 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -342.761334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.761334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.761334 (E_RNA) where: Base-Base interactions energy: -229.975 where: short stacking energy: -98.492 Base-Backbone interact. energy: -0.281 local terms energy: -112.505223 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -350.488948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.488948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.488948 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -104.841 Base-Backbone interact. energy: -0.351 local terms energy: -107.727890 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -28.818 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -313.191442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.191442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.191442 (E_RNA) where: Base-Base interactions energy: -217.761 where: short stacking energy: -84.853 Base-Backbone interact. energy: -0.174 local terms energy: -95.256745 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -20.742 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: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -122.613824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.613824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.613824 (E_RNA) where: Base-Base interactions energy: -45.433 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.254 local terms energy: -76.926766 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -121.719280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.719280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.719280 (E_RNA) where: Base-Base interactions energy: -41.450 where: short stacking energy: -41.450 Base-Backbone interact. energy: 0.326 local terms energy: -80.595021 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -273.598438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.598438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.598438 (E_RNA) where: Base-Base interactions energy: -187.588 where: short stacking energy: -76.353 Base-Backbone interact. energy: 0.084 local terms energy: -86.094552 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -103.846631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.846631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.846631 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -31.278 Base-Backbone interact. energy: -0.649 local terms energy: -67.631403 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -382.609388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.609388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.609388 (E_RNA) where: Base-Base interactions energy: -255.135 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.498 local terms energy: -126.976397 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -35.446 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: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -381.466594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.466594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.466594 (E_RNA) where: Base-Base interactions energy: -260.144 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.007 local terms energy: -121.314978 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -389.818997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818997 (E_RNA) where: Base-Base interactions energy: -272.719 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.591 local terms energy: -116.508559 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -36.305 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -365.938584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.938584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.938584 (E_RNA) where: Base-Base interactions energy: -251.925 where: short stacking energy: -111.348 Base-Backbone interact. energy: -0.343 local terms energy: -113.670622 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.340 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -338.514060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.514060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.514060 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.178 local terms energy: -111.111199 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -29.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -319.220048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.220048 (E_RNA) where: Base-Base interactions energy: -218.260 where: short stacking energy: -94.374 Base-Backbone interact. energy: -0.230 local terms energy: -100.729376 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -128.322676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.322676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.322676 (E_RNA) where: Base-Base interactions energy: -54.499 where: short stacking energy: -34.489 Base-Backbone interact. energy: -0.282 local terms energy: -73.541470 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -291.459493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.459493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.459493 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.082 local terms energy: -90.299780 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -127.394615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.394615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.394615 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -38.864 Base-Backbone interact. energy: 0.608 local terms energy: -85.943110 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -102.427591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.427591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.427591 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -14.867 Base-Backbone interact. energy: -1.445 local terms energy: -66.938376 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -397.078256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.078256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.078256 (E_RNA) where: Base-Base interactions energy: -279.629 where: short stacking energy: -126.350 Base-Backbone interact. energy: -0.005 local terms energy: -117.444392 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -34.842 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: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -385.421900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.421900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.421900 (E_RNA) where: Base-Base interactions energy: -255.886 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.615 local terms energy: -128.921346 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -20.058 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -392.088769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.088769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.088769 (E_RNA) where: Base-Base interactions energy: -268.638 where: short stacking energy: -125.065 Base-Backbone interact. energy: -1.037 local terms energy: -122.414041 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.731 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -372.349612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.349612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.349612 (E_RNA) where: Base-Base interactions energy: -252.601 where: short stacking energy: -111.853 Base-Backbone interact. energy: -0.002 local terms energy: -119.746310 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.395 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: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -329.541400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541400 (E_RNA) where: Base-Base interactions energy: -219.188 where: short stacking energy: -98.037 Base-Backbone interact. energy: -0.921 local terms energy: -109.432454 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -324.254861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.254861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.254861 (E_RNA) where: Base-Base interactions energy: -223.292 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.272 local terms energy: -100.690207 where: bonds (distance) C4'-P energy: -8.926 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -297.328493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.328493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.328493 (E_RNA) where: Base-Base interactions energy: -192.526 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.785 local terms energy: -104.017119 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -21.223 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -132.141974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.141974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.141974 (E_RNA) where: Base-Base interactions energy: -55.544 where: short stacking energy: -53.670 Base-Backbone interact. energy: -0.347 local terms energy: -76.251605 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -4.284 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: 9, replica: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -112.577707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.577707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.577707 (E_RNA) where: Base-Base interactions energy: -43.888 where: short stacking energy: -34.482 Base-Backbone interact. energy: -0.958 local terms energy: -67.731995 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -109.638850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.638850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.638850 (E_RNA) where: Base-Base interactions energy: -35.748 where: short stacking energy: -23.049 Base-Backbone interact. energy: -1.296 local terms energy: -72.595546 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: 2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -396.716442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.716442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.716442 (E_RNA) where: Base-Base interactions energy: -266.973 where: short stacking energy: -120.279 Base-Backbone interact. energy: -0.042 local terms energy: -129.701037 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.565 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -383.067017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.067017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.067017 (E_RNA) where: Base-Base interactions energy: -263.487 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.002 local terms energy: -119.577711 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -385.954473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.954473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.954473 (E_RNA) where: Base-Base interactions energy: -261.212 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.416 local terms energy: -124.326853 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -370.552199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.552199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.552199 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.455 local terms energy: -113.862793 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -323.258018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.258018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.258018 (E_RNA) where: Base-Base interactions energy: -213.995 where: short stacking energy: -96.043 Base-Backbone interact. energy: -0.117 local terms energy: -109.145776 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -293.552480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.552480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.552480 (E_RNA) where: Base-Base interactions energy: -190.138 where: short stacking energy: -81.848 Base-Backbone interact. energy: 0.508 local terms energy: -103.923257 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -21.077 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: 325 Temperature: 1.200000 Total energy: -286.292358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.292358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.292358 (E_RNA) where: Base-Base interactions energy: -182.281 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.326 local terms energy: -103.684930 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -134.952943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.952943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.952943 (E_RNA) where: Base-Base interactions energy: -60.027 where: short stacking energy: -46.150 Base-Backbone interact. energy: -0.798 local terms energy: -74.128679 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -126.360837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.360837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.360837 (E_RNA) where: Base-Base interactions energy: -52.241 where: short stacking energy: -42.841 Base-Backbone interact. energy: -0.290 local terms energy: -73.830806 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -112.896920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.896920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.896920 (E_RNA) where: Base-Base interactions energy: -36.360 where: short stacking energy: -33.245 Base-Backbone interact. energy: -0.322 local terms energy: -76.215406 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -400.834623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.834623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.834623 (E_RNA) where: Base-Base interactions energy: -273.422 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.461 local terms energy: -126.951845 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -39.085 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: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -388.831911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.831911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.831911 (E_RNA) where: Base-Base interactions energy: -264.485 where: short stacking energy: -121.437 Base-Backbone interact. energy: -0.249 local terms energy: -124.097709 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -381.677315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.677315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.677315 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -107.076 Base-Backbone interact. energy: -0.167 local terms energy: -118.017171 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.477 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -368.736782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.736782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736782 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -110.682 Base-Backbone interact. energy: -0.335 local terms energy: -120.313692 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -335.564086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.564086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.564086 (E_RNA) where: Base-Base interactions energy: -223.968 where: short stacking energy: -90.841 Base-Backbone interact. energy: -0.029 local terms energy: -111.566992 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -28.581 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: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -315.240145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.240145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.240145 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.906 local terms energy: -106.463798 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -28.915 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -277.528507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.528507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.528507 (E_RNA) where: Base-Base interactions energy: -185.453 where: short stacking energy: -79.201 Base-Backbone interact. energy: -0.174 local terms energy: -91.901740 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -20.500 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: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -128.267277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.267277 (E_RNA) where: Base-Base interactions energy: -45.351 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.210 local terms energy: -82.706327 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.742 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: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -107.912745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.912745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.912745 (E_RNA) where: Base-Base interactions energy: -34.024 where: short stacking energy: -35.024 Base-Backbone interact. energy: -0.783 local terms energy: -73.106527 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -3.406 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: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -110.127556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.127556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.127556 (E_RNA) where: Base-Base interactions energy: -34.344 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.784 local terms energy: -74.999541 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -393.370993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.370993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.370993 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.093 local terms energy: -127.667543 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -386.060955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.060955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.060955 (E_RNA) where: Base-Base interactions energy: -254.633 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.390 local terms energy: -131.037741 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -35.532 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -369.593036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.593036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593036 (E_RNA) where: Base-Base interactions energy: -248.782 where: short stacking energy: -118.956 Base-Backbone interact. energy: 1.811 local terms energy: -122.621529 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.818 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -377.432225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432225 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.203 local terms energy: -112.728942 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.980 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -331.693721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.693721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.693721 (E_RNA) where: Base-Base interactions energy: -224.801 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.052 local terms energy: -106.839856 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -312.146467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146467 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.132 local terms energy: -92.746294 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -26.707 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: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -296.952220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.952220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.952220 (E_RNA) where: Base-Base interactions energy: -188.966 where: short stacking energy: -87.429 Base-Backbone interact. energy: -0.150 local terms energy: -107.835501 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -17.431 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: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -114.878445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.878445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.878445 (E_RNA) where: Base-Base interactions energy: -35.728 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.759 local terms energy: -78.391075 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -13.948 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: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -110.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.098859 (E_RNA) where: Base-Base interactions energy: -35.016 where: short stacking energy: -32.230 Base-Backbone interact. energy: -0.136 local terms energy: -74.946819 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -106.807914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.807914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807914 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -34.415 Base-Backbone interact. energy: -0.626 local terms energy: -71.766802 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -391.399882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.399882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.399882 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.383 local terms energy: -118.368490 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -38.279 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.865734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.865734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.865734 (E_RNA) where: Base-Base interactions energy: -268.034 where: short stacking energy: -128.116 Base-Backbone interact. energy: -0.107 local terms energy: -114.725319 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -377.927507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.927507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.927507 (E_RNA) where: Base-Base interactions energy: -250.184 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.556 local terms energy: -127.187354 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -360.546137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.546137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.546137 (E_RNA) where: Base-Base interactions energy: -245.510 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.622 local terms energy: -114.414187 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -324.614781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.614781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.614781 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -94.750 Base-Backbone interact. energy: 1.345 local terms energy: -103.407701 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -320.077250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.077250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.077250 (E_RNA) where: Base-Base interactions energy: -213.105 where: short stacking energy: -84.225 Base-Backbone interact. energy: -0.313 local terms energy: -106.659484 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -292.338035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.338035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338035 (E_RNA) where: Base-Base interactions energy: -192.578 where: short stacking energy: -84.441 Base-Backbone interact. energy: -0.140 local terms energy: -99.619184 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -138.234924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.234924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.234924 (E_RNA) where: Base-Base interactions energy: -55.266 where: short stacking energy: -55.266 Base-Backbone interact. energy: -0.044 local terms energy: -82.924303 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -15.082 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -111.472237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.472237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.472237 (E_RNA) where: Base-Base interactions energy: -38.876 where: short stacking energy: -33.073 Base-Backbone interact. energy: 0.754 local terms energy: -73.349453 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -111.004108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.004108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.004108 (E_RNA) where: Base-Base interactions energy: -36.144 where: short stacking energy: -36.386 Base-Backbone interact. energy: -0.627 local terms energy: -74.232794 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -393.690692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.690692 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.003 local terms energy: -131.326645 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -381.438069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.438069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.438069 (E_RNA) where: Base-Base interactions energy: -262.574 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.118 local terms energy: -118.746368 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -383.884410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.884410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.884410 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -119.849 Base-Backbone interact. energy: -0.559 local terms energy: -123.206693 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.584 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: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -374.731480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.731480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.731480 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -116.232 Base-Backbone interact. energy: -0.599 local terms energy: -127.349175 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -335.047544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.047544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.047544 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.236 local terms energy: -116.581828 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -25.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -296.864977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.864977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.864977 (E_RNA) where: Base-Base interactions energy: -194.300 where: short stacking energy: -89.643 Base-Backbone interact. energy: 2.985 local terms energy: -105.549028 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -320.178172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.178172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.178172 (E_RNA) where: Base-Base interactions energy: -217.642 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.010 local terms energy: -102.525548 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -130.768079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.768079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.768079 (E_RNA) where: Base-Base interactions energy: -54.016 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.465 local terms energy: -76.287300 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -6.224 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -120.340588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.340588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.340588 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -42.017 Base-Backbone interact. energy: -0.170 local terms energy: -71.576915 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -5.714 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: 329 Temperature: 1.350000 Total energy: -119.925994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.925994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.925994 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -28.022 Base-Backbone interact. energy: 1.399 local terms energy: -73.359167 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -394.717203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717203 (E_RNA) where: Base-Base interactions energy: -269.597 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.052 local terms energy: -125.068475 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -387.343272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343272 (E_RNA) where: Base-Base interactions energy: -259.754 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.012 local terms energy: -127.576870 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -388.862669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.862669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.862669 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.731 local terms energy: -121.508076 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -38.346 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: 330 Temperature: 1.050000 Total energy: -383.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.848593 (E_RNA) where: Base-Base interactions energy: -260.985 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.294 local terms energy: -122.569849 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -338.883983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.883983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.883983 (E_RNA) where: Base-Base interactions energy: -233.566 where: short stacking energy: -92.820 Base-Backbone interact. energy: -0.315 local terms energy: -105.003185 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -26.582 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -283.085863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.085863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.085863 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -76.917 Base-Backbone interact. energy: 1.900 local terms energy: -107.455261 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -303.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.696472 (E_RNA) where: Base-Base interactions energy: -199.174 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.013 local terms energy: -104.509852 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -112.094478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094478 (E_RNA) where: Base-Base interactions energy: -35.952 where: short stacking energy: -36.852 Base-Backbone interact. energy: -0.182 local terms energy: -75.960544 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -116.397805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.397805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.397805 (E_RNA) where: Base-Base interactions energy: -56.866 where: short stacking energy: -43.216 Base-Backbone interact. energy: -0.222 local terms energy: -59.310011 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -8.314 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -106.351707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.351707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.351707 (E_RNA) where: Base-Base interactions energy: -31.465 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.382 local terms energy: -74.504652 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -1.133 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -391.676141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.676141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.676141 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.014 local terms energy: -124.093230 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -376.408733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.408733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.408733 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.256 local terms energy: -116.852641 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -20.685 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: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -385.899454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.899454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.899454 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.198 local terms energy: -128.318942 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.920 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: 331 Temperature: 1.050000 Total energy: -366.569500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.569500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.569500 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.707 local terms energy: -114.509317 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -351.765032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.765032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.765032 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -104.573 Base-Backbone interact. energy: -0.117 local terms energy: -106.614814 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -29.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -305.756739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.756739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.756739 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.081 local terms energy: -101.736417 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -25.792 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: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -294.552259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.552259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.552259 (E_RNA) where: Base-Base interactions energy: -201.065 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.219 local terms energy: -93.267532 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -124.134715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.134715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.134715 (E_RNA) where: Base-Base interactions energy: -48.097 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.307 local terms energy: -75.730581 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -116.900874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900874 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -40.805 Base-Backbone interact. energy: -0.850 local terms energy: -69.309883 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: 0.048 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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -113.651685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.651685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.651685 (E_RNA) where: Base-Base interactions energy: -38.961 where: short stacking energy: -33.974 Base-Backbone interact. energy: -0.351 local terms energy: -74.339479 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -387.776919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.776919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.776919 (E_RNA) where: Base-Base interactions energy: -261.183 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.098 local terms energy: -126.495742 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -33.814 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: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -386.036021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.036021 (E_RNA) where: Base-Base interactions energy: -259.303 where: short stacking energy: -118.027 Base-Backbone interact. energy: -0.514 local terms energy: -126.219750 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -38.434 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: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -375.019527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.019527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.019527 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.714 local terms energy: -113.133932 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -35.553 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: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -365.383653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.383653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.383653 (E_RNA) where: Base-Base interactions energy: -257.646 where: short stacking energy: -112.531 Base-Backbone interact. energy: 1.385 local terms energy: -109.122717 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -326.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.081822 (E_RNA) where: Base-Base interactions energy: -236.816 where: short stacking energy: -89.788 Base-Backbone interact. energy: -0.312 local terms energy: -88.954009 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -294.272081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.272081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.272081 (E_RNA) where: Base-Base interactions energy: -184.383 where: short stacking energy: -71.902 Base-Backbone interact. energy: -2.092 local terms energy: -107.797615 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -26.230 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -320.751490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.751490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.751490 (E_RNA) where: Base-Base interactions energy: -222.637 where: short stacking energy: -98.019 Base-Backbone interact. energy: -0.604 local terms energy: -97.510236 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -120.334698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334698 (E_RNA) where: Base-Base interactions energy: -49.394 where: short stacking energy: -46.703 Base-Backbone interact. energy: -0.812 local terms energy: -70.129103 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -7.494 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -113.366339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.366339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.366339 (E_RNA) where: Base-Base interactions energy: -35.494 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.256 local terms energy: -77.615724 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -115.378893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.378893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.378893 (E_RNA) where: Base-Base interactions energy: -48.773 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.209 local terms energy: -66.396353 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -1.019 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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -390.559429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559429 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.377 local terms energy: -127.362130 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -371.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.442565 (E_RNA) where: Base-Base interactions energy: -239.248 where: short stacking energy: -101.983 Base-Backbone interact. energy: -1.288 local terms energy: -130.906716 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -386.259039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259039 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.238 local terms energy: -122.339983 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -372.163768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.163768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.163768 (E_RNA) where: Base-Base interactions energy: -256.985 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.379 local terms energy: -114.800630 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -15.966 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: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -337.274317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.274317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.274317 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.551 local terms energy: -105.846942 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -305.309175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.309175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.309175 (E_RNA) where: Base-Base interactions energy: -200.837 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.328 local terms energy: -104.144001 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -25.142 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: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -327.016213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.016213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.016213 (E_RNA) where: Base-Base interactions energy: -217.042 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.036 local terms energy: -109.938222 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -116.671510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.671510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.671510 (E_RNA) where: Base-Base interactions energy: -52.934 where: short stacking energy: -42.296 Base-Backbone interact. energy: -1.011 local terms energy: -62.726535 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -122.786854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.786854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.786854 (E_RNA) where: Base-Base interactions energy: -44.251 where: short stacking energy: -40.152 Base-Backbone interact. energy: -0.051 local terms energy: -78.485522 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -15.912 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -108.703237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.703237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.703237 (E_RNA) where: Base-Base interactions energy: -37.278 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.147 local terms energy: -71.278687 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -398.104122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.104122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.104122 (E_RNA) where: Base-Base interactions energy: -268.598 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.003 local terms energy: -129.502467 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -383.051963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.051963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.051963 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -120.719 Base-Backbone interact. energy: -0.598 local terms energy: -118.728789 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -33.516 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: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -368.766864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766864 (E_RNA) where: Base-Base interactions energy: -254.830 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.000 local terms energy: -113.936107 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -32.521 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: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -372.860420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.860420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860420 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -104.731 Base-Backbone interact. energy: -0.144 local terms energy: -113.888376 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.903 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -312.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.037531 (E_RNA) where: Base-Base interactions energy: -206.897 where: short stacking energy: -88.745 Base-Backbone interact. energy: -0.252 local terms energy: -104.888138 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -299.848848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.848848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.848848 (E_RNA) where: Base-Base interactions energy: -193.138 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.775 local terms energy: -105.936745 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -321.184182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.184182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.184182 (E_RNA) where: Base-Base interactions energy: -215.883 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.172 local terms energy: -105.128426 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -22.856 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -116.653607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.653607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.653607 (E_RNA) where: Base-Base interactions energy: -39.441 where: short stacking energy: -32.115 Base-Backbone interact. energy: 2.834 local terms energy: -80.046456 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -4.300 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: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -112.675723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.675723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.675723 (E_RNA) where: Base-Base interactions energy: -36.118 where: short stacking energy: -33.696 Base-Backbone interact. energy: 0.401 local terms energy: -76.958718 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -105.058198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.058198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.058198 (E_RNA) where: Base-Base interactions energy: -38.750 where: short stacking energy: -38.750 Base-Backbone interact. energy: -1.186 local terms energy: -65.122520 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -10.443 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -393.421341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421341 (E_RNA) where: Base-Base interactions energy: -266.035 where: short stacking energy: -120.723 Base-Backbone interact. energy: -1.333 local terms energy: -126.053606 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -380.203623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.203623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.203623 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.588 local terms energy: -119.526506 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -378.540034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.540034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.540034 (E_RNA) where: Base-Base interactions energy: -264.163 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.001 local terms energy: -114.376485 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -336.881224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.881224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881224 (E_RNA) where: Base-Base interactions energy: -233.079 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.511 local terms energy: -103.291231 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.212 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: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -359.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.515511 (E_RNA) where: Base-Base interactions energy: -239.973 where: short stacking energy: -102.266 Base-Backbone interact. energy: -0.011 local terms energy: -119.531122 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -36.441 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -326.441716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.441716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.441716 (E_RNA) where: Base-Base interactions energy: -224.433 where: short stacking energy: -91.041 Base-Backbone interact. energy: -0.471 local terms energy: -101.537508 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -26.033 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -278.691760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.691760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.691760 (E_RNA) where: Base-Base interactions energy: -187.673 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.342 local terms energy: -90.676030 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -25.130 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -129.882627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.882627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.882627 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -50.392 Base-Backbone interact. energy: -0.117 local terms energy: -79.373808 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -11.297 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: 335 Temperature: 1.300000 Total energy: -133.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.577241 (E_RNA) where: Base-Base interactions energy: -51.112 where: short stacking energy: -43.554 Base-Backbone interact. energy: -0.128 local terms energy: -82.337224 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -4.179 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: 335 Temperature: 1.350000 Total energy: -109.369464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.369464 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -34.245 Base-Backbone interact. energy: -0.469 local terms energy: -68.204681 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -397.974545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.974545 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.587 local terms energy: -132.027676 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -377.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597128 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.082 local terms energy: -127.739409 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -378.854645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.854645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.854645 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -111.075 Base-Backbone interact. energy: -1.157 local terms energy: -118.571840 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -327.199507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.199507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.199507 (E_RNA) where: Base-Base interactions energy: -219.182 where: short stacking energy: -83.417 Base-Backbone interact. energy: -0.004 local terms energy: -108.013371 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -17.627 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -364.908611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.908611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.908611 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -114.944 Base-Backbone interact. energy: -0.791 local terms energy: -117.424404 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -15.188 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -310.780795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.780795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.780795 (E_RNA) where: Base-Base interactions energy: -207.989 where: short stacking energy: -88.112 Base-Backbone interact. energy: -0.118 local terms energy: -102.673457 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -24.337 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -275.610023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.610023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.610023 (E_RNA) where: Base-Base interactions energy: -185.850 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.141 local terms energy: -89.618195 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -133.428136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.428136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.428136 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.350 local terms energy: -70.453515 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -6.916 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -111.301668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.301668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.301668 (E_RNA) where: Base-Base interactions energy: -39.925 where: short stacking energy: -39.925 Base-Backbone interact. energy: 1.170 local terms energy: -72.547018 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -3.129 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: 336 Temperature: 1.350000 Total energy: -108.124568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.124568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.124568 (E_RNA) where: Base-Base interactions energy: -31.031 where: short stacking energy: -29.817 Base-Backbone interact. energy: 0.116 local terms energy: -77.209358 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -391.107875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.107875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.107875 (E_RNA) where: Base-Base interactions energy: -265.440 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.190 local terms energy: -124.478557 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -382.520523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.520523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.520523 (E_RNA) where: Base-Base interactions energy: -247.884 where: short stacking energy: -113.718 Base-Backbone interact. energy: -0.294 local terms energy: -134.342457 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -384.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.676793 (E_RNA) where: Base-Base interactions energy: -256.189 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.733 local terms energy: -127.755031 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -40.156 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -367.401625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.401625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.401625 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.015 local terms energy: -111.306303 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.051 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -343.531484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.531484 (E_RNA) where: Base-Base interactions energy: -233.385 where: short stacking energy: -106.105 Base-Backbone interact. energy: -0.079 local terms energy: -110.067659 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -30.022 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -292.991853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.991853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.991853 (E_RNA) where: Base-Base interactions energy: -194.099 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.395 local terms energy: -98.498618 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -29.881 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -303.041545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.041545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.041545 (E_RNA) where: Base-Base interactions energy: -200.462 where: short stacking energy: -76.404 Base-Backbone interact. energy: 0.311 local terms energy: -102.890633 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -22.196 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: 337 Temperature: 1.250000 Total energy: -126.260845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.260845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.260845 (E_RNA) where: Base-Base interactions energy: -65.911 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.366 local terms energy: -59.983556 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: 6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -121.121798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.121798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.121798 (E_RNA) where: Base-Base interactions energy: -47.447 where: short stacking energy: -31.341 Base-Backbone interact. energy: -1.281 local terms energy: -72.393771 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -107.372005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.372005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.372005 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -30.860 Base-Backbone interact. energy: -1.886 local terms energy: -75.342054 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -381.048482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.048482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048482 (E_RNA) where: Base-Base interactions energy: -261.371 where: short stacking energy: -108.963 Base-Backbone interact. energy: -0.353 local terms energy: -119.324484 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -37.047 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -388.421343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.421343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421343 (E_RNA) where: Base-Base interactions energy: -267.134 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.182 local terms energy: -121.104573 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -38.925 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: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -379.234865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.234865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.234865 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -113.776 Base-Backbone interact. energy: -0.164 local terms energy: -122.482952 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -17.056 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: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -374.888819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.888819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.888819 (E_RNA) where: Base-Base interactions energy: -247.960 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.001 local terms energy: -126.927918 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -321.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335921 (E_RNA) where: Base-Base interactions energy: -225.630 where: short stacking energy: -91.538 Base-Backbone interact. energy: -0.011 local terms energy: -95.694928 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -349.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.264276 (E_RNA) where: Base-Base interactions energy: -240.486 where: short stacking energy: -101.604 Base-Backbone interact. energy: 0.199 local terms energy: -108.977632 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -28.988 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: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -314.801557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.801557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.801557 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.284 local terms energy: -79.874990 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -126.573812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.573812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.573812 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -32.915 Base-Backbone interact. energy: 0.721 local terms energy: -83.247102 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -113.680397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.680397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.680397 (E_RNA) where: Base-Base interactions energy: -41.286 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.078 local terms energy: -72.316437 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.600879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.600879 (E_RNA) where: Base-Base interactions energy: -42.313 where: short stacking energy: -42.313 Base-Backbone interact. energy: -0.031 local terms energy: -66.256279 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -5.933 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -378.619239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.619239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.619239 (E_RNA) where: Base-Base interactions energy: -255.444 where: short stacking energy: -114.910 Base-Backbone interact. energy: 0.135 local terms energy: -123.310223 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -36.876 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: 339 Temperature: 0.950000 Total energy: -378.313257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313257 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.551 local terms energy: -119.146762 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -15.647 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -391.624413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.624413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.624413 (E_RNA) where: Base-Base interactions energy: -265.932 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.062 local terms energy: -125.630991 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -372.827274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.827274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.827274 (E_RNA) where: Base-Base interactions energy: -252.016 where: short stacking energy: -108.071 Base-Backbone interact. energy: -0.003 local terms energy: -120.808658 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -310.133326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.133326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.133326 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -83.609 Base-Backbone interact. energy: -0.451 local terms energy: -106.265369 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -24.708 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: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -327.000484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.000484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.000484 (E_RNA) where: Base-Base interactions energy: -223.741 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.106 local terms energy: -103.153617 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -23.576 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -311.279514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279514 (E_RNA) where: Base-Base interactions energy: -209.377 where: short stacking energy: -83.309 Base-Backbone interact. energy: -0.416 local terms energy: -101.487471 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -27.168 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: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -118.349368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.349368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.349368 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -40.874 Base-Backbone interact. energy: 0.530 local terms energy: -71.208509 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -5.586 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -110.545674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.545674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.545674 (E_RNA) where: Base-Base interactions energy: -44.233 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.695 local terms energy: -65.617549 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -114.933035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.933035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.933035 (E_RNA) where: Base-Base interactions energy: -45.256 where: short stacking energy: -36.377 Base-Backbone interact. energy: -0.053 local terms energy: -69.624736 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -385.886458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886458 (E_RNA) where: Base-Base interactions energy: -255.447 where: short stacking energy: -111.916 Base-Backbone interact. energy: -1.186 local terms energy: -129.253515 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -19.165 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: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -375.652419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.652419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.652419 (E_RNA) where: Base-Base interactions energy: -248.127 where: short stacking energy: -115.082 Base-Backbone interact. energy: -1.567 local terms energy: -125.957871 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.928 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -378.580769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580769 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -115.172 Base-Backbone interact. energy: -0.123 local terms energy: -124.097447 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -379.660838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660838 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.927 local terms energy: -125.767111 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -327.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.309784 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -95.226 Base-Backbone interact. energy: -0.831 local terms energy: -104.361486 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -30.099 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -323.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.444911 (E_RNA) where: Base-Base interactions energy: -226.132 where: short stacking energy: -98.026 Base-Backbone interact. energy: -0.340 local terms energy: -96.972130 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -28.339 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -330.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.966392 (E_RNA) where: Base-Base interactions energy: -225.775 where: short stacking energy: -100.269 Base-Backbone interact. energy: -0.050 local terms energy: -105.141356 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -119.864826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.864826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.864826 (E_RNA) where: Base-Base interactions energy: -47.870 where: short stacking energy: -35.899 Base-Backbone interact. energy: 2.634 local terms energy: -74.628973 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -123.226846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.226846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.226846 (E_RNA) where: Base-Base interactions energy: -59.056 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.124 local terms energy: -64.047267 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -119.884719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.884719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.884719 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -35.964 Base-Backbone interact. energy: -1.249 local terms energy: -76.100770 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.839146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.839146 (E_RNA) where: Base-Base interactions energy: -258.972 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.882 local terms energy: -130.984615 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -391.815079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.815079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.815079 (E_RNA) where: Base-Base interactions energy: -272.681 where: short stacking energy: -125.714 Base-Backbone interact. energy: -0.021 local terms energy: -119.113111 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -374.124655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.124655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.124655 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.917 local terms energy: -108.198550 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -35.554 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: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -335.927624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.927624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.927624 (E_RNA) where: Base-Base interactions energy: -227.197 where: short stacking energy: -90.972 Base-Backbone interact. energy: -1.269 local terms energy: -107.461372 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -360.839029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.839029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.839029 (E_RNA) where: Base-Base interactions energy: -250.856 where: short stacking energy: -113.606 Base-Backbone interact. energy: -0.001 local terms energy: -109.982341 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -314.311916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311916 (E_RNA) where: Base-Base interactions energy: -209.596 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.311 local terms energy: -104.404328 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -23.318 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -284.563280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.563280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.563280 (E_RNA) where: Base-Base interactions energy: -193.297 where: short stacking energy: -87.129 Base-Backbone interact. energy: 0.469 local terms energy: -91.735104 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -121.202238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.202238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.202238 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -29.940 Base-Backbone interact. energy: -0.207 local terms energy: -67.399535 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: 5.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -125.153701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.153701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.153701 (E_RNA) where: Base-Base interactions energy: -47.116 where: short stacking energy: -39.069 Base-Backbone interact. energy: -0.446 local terms energy: -77.591572 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -103.480617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480617 (E_RNA) where: Base-Base interactions energy: -39.917 where: short stacking energy: -19.675 Base-Backbone interact. energy: -1.273 local terms energy: -62.290224 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -1.734 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -393.982820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.982820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982820 (E_RNA) where: Base-Base interactions energy: -275.195 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.016 local terms energy: -118.771848 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -393.092404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092404 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.372 local terms energy: -119.585206 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -368.863891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.863891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.863891 (E_RNA) where: Base-Base interactions energy: -251.055 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.582 local terms energy: -117.226729 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -354.041962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.041962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.041962 (E_RNA) where: Base-Base interactions energy: -231.027 where: short stacking energy: -104.614 Base-Backbone interact. energy: -0.721 local terms energy: -122.293592 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -367.065595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065595 (E_RNA) where: Base-Base interactions energy: -248.608 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.038 local terms energy: -118.419109 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -34.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -322.671587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.671587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.671587 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.014 local terms energy: -111.005098 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -273.984500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.984500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.984500 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -79.335 Base-Backbone interact. energy: 1.172 local terms energy: -94.598580 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -24.180 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: 342 Temperature: 1.250000 Total energy: -129.877978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.877978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.877978 (E_RNA) where: Base-Base interactions energy: -63.579 where: short stacking energy: -41.466 Base-Backbone interact. energy: -0.292 local terms energy: -66.007480 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -111.891491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.891491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.891491 (E_RNA) where: Base-Base interactions energy: -62.804 where: short stacking energy: -22.105 Base-Backbone interact. energy: 4.013 local terms energy: -53.101453 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -9.936 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -112.019526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.019526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.019526 (E_RNA) where: Base-Base interactions energy: -41.437 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.210 local terms energy: -70.372734 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -394.775873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.775873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.775873 (E_RNA) where: Base-Base interactions energy: -274.131 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.299 local terms energy: -120.346499 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -14.849 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: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -385.256327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.256327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.256327 (E_RNA) where: Base-Base interactions energy: -256.172 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.019 local terms energy: -129.065351 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.954 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -369.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.599813 (E_RNA) where: Base-Base interactions energy: -259.052 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.156 local terms energy: -110.391062 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -366.263542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.263542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.263542 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.189 local terms energy: -117.538074 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -31.118 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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -320.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.817113 (E_RNA) where: Base-Base interactions energy: -219.108 where: short stacking energy: -91.916 Base-Backbone interact. energy: -0.675 local terms energy: -101.033960 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.688 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -297.542096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.542096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.542096 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -78.264 Base-Backbone interact. energy: -0.105 local terms energy: -99.227546 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -17.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -278.000465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.000465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.000465 (E_RNA) where: Base-Base interactions energy: -179.179 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.244 local terms energy: -98.578120 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -119.609501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.609501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.609501 (E_RNA) where: Base-Base interactions energy: -52.681 where: short stacking energy: -43.788 Base-Backbone interact. energy: 1.106 local terms energy: -68.034504 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -118.383813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.383813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.383813 (E_RNA) where: Base-Base interactions energy: -46.218 where: short stacking energy: -23.173 Base-Backbone interact. energy: -0.107 local terms energy: -72.058921 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: 4.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -114.977710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.977710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.977710 (E_RNA) where: Base-Base interactions energy: -40.545 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.276 local terms energy: -74.157166 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -405.872038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.872038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.872038 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -130.274 Base-Backbone interact. energy: -1.551 local terms energy: -131.898724 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -39.608 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: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -381.568421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.568421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.568421 (E_RNA) where: Base-Base interactions energy: -249.409 where: short stacking energy: -109.056 Base-Backbone interact. energy: -0.290 local terms energy: -131.869348 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.468 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -367.579573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.579573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.579573 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -104.761 Base-Backbone interact. energy: -0.017 local terms energy: -116.720940 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -374.076895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.076895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.076895 (E_RNA) where: Base-Base interactions energy: -249.657 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.805 local terms energy: -123.614820 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -16.277 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -325.549135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.549135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.549135 (E_RNA) where: Base-Base interactions energy: -227.818 where: short stacking energy: -84.829 Base-Backbone interact. energy: -0.431 local terms energy: -97.300375 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -327.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.602377 (E_RNA) where: Base-Base interactions energy: -226.801 where: short stacking energy: -92.172 Base-Backbone interact. energy: -0.343 local terms energy: -100.458264 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -289.010712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.010712 (E_RNA) where: Base-Base interactions energy: -187.574 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.791 local terms energy: -100.645394 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -21.458 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: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -140.024804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024804 (E_RNA) where: Base-Base interactions energy: -70.925 where: short stacking energy: -36.114 Base-Backbone interact. energy: -0.105 local terms energy: -68.994460 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 1.436 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: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -119.571011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.571011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.571011 (E_RNA) where: Base-Base interactions energy: -44.136 where: short stacking energy: -23.432 Base-Backbone interact. energy: -0.985 local terms energy: -74.450447 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -2.313 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: 344 Temperature: 1.350000 Total energy: -107.281756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.281756 (E_RNA) where: Base-Base interactions energy: -34.334 where: short stacking energy: -28.267 Base-Backbone interact. energy: -1.364 local terms energy: -71.583957 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -15.720 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -394.795228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.795228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.795228 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.632 local terms energy: -128.829063 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -394.558982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.558982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.558982 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -120.605 Base-Backbone interact. energy: -1.270 local terms energy: -128.743219 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -379.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314050 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.446 local terms energy: -124.566601 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.588 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -342.965443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.965443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.965443 (E_RNA) where: Base-Base interactions energy: -237.658 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.156 local terms energy: -105.151486 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -353.227519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.227519 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -105.816 Base-Backbone interact. energy: -1.120 local terms energy: -105.165032 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -319.192591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.192591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.192591 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -81.321 Base-Backbone interact. energy: -0.159 local terms energy: -97.015741 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -304.359508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.359508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.359508 (E_RNA) where: Base-Base interactions energy: -199.746 where: short stacking energy: -92.014 Base-Backbone interact. energy: 4.414 local terms energy: -109.027895 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -169.890379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.890379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.890379 (E_RNA) where: Base-Base interactions energy: -100.219 where: short stacking energy: -52.113 Base-Backbone interact. energy: 2.177 local terms energy: -71.848521 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -10.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -105.263035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263035 (E_RNA) where: Base-Base interactions energy: -43.023 where: short stacking energy: -27.652 Base-Backbone interact. energy: -0.303 local terms energy: -61.937042 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: 2.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -99.864112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.864112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.864112 (E_RNA) where: Base-Base interactions energy: -32.647 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.436 local terms energy: -66.780896 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -4.396 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -391.090575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.090575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.090575 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.413 local terms energy: -124.924872 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.842 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -385.285428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.285428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285428 (E_RNA) where: Base-Base interactions energy: -259.292 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.148 local terms energy: -125.845223 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -36.821 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: 346 Temperature: 1.000000 Total energy: -373.740801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740801 (E_RNA) where: Base-Base interactions energy: -268.581 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.804 local terms energy: -104.355613 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -341.791418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.791418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.791418 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.180 local terms energy: -104.871963 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -363.698071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.698071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.698071 (E_RNA) where: Base-Base interactions energy: -248.883 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.035 local terms energy: -114.779296 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -327.950099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.950099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.950099 (E_RNA) where: Base-Base interactions energy: -222.353 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.699 local terms energy: -104.898163 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -20.940 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -288.774003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.774003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.774003 (E_RNA) where: Base-Base interactions energy: -194.845 where: short stacking energy: -75.706 Base-Backbone interact. energy: -1.035 local terms energy: -92.893760 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -172.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.882412 (E_RNA) where: Base-Base interactions energy: -95.519 where: short stacking energy: -51.493 Base-Backbone interact. energy: 0.242 local terms energy: -77.605240 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -110.458970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.458970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.458970 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.066 local terms energy: -68.071293 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -111.161456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.161456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.161456 (E_RNA) where: Base-Base interactions energy: -42.641 where: short stacking energy: -38.229 Base-Backbone interact. energy: -0.306 local terms energy: -68.214580 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -383.973306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.973306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.973306 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.099 local terms energy: -124.158021 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -378.888991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.888991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.888991 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -119.510 Base-Backbone interact. energy: 0.297 local terms energy: -122.880511 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -386.049361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.049361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.049361 (E_RNA) where: Base-Base interactions energy: -265.487 where: short stacking energy: -124.778 Base-Backbone interact. energy: 0.421 local terms energy: -120.983988 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -364.068040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.068040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.068040 (E_RNA) where: Base-Base interactions energy: -251.239 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.806 local terms energy: -112.023109 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -33.853 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -329.900957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.900957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.900957 (E_RNA) where: Base-Base interactions energy: -216.427 where: short stacking energy: -87.683 Base-Backbone interact. energy: -0.584 local terms energy: -112.890305 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -31.819 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: 347 Temperature: 1.150000 Total energy: -323.324912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.324912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.324912 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -86.004 Base-Backbone interact. energy: -0.047 local terms energy: -100.535362 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -287.545928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.545928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.545928 (E_RNA) where: Base-Base interactions energy: -193.481 where: short stacking energy: -80.714 Base-Backbone interact. energy: -0.238 local terms energy: -93.826650 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -13.396 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -177.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.106525 (E_RNA) where: Base-Base interactions energy: -97.848 where: short stacking energy: -50.911 Base-Backbone interact. energy: 2.115 local terms energy: -81.373348 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -112.157917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.157917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.157917 (E_RNA) where: Base-Base interactions energy: -35.334 where: short stacking energy: -35.334 Base-Backbone interact. energy: -0.194 local terms energy: -76.629345 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -105.483314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.483314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.483314 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -29.863 Base-Backbone interact. energy: -0.374 local terms energy: -64.975706 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -3.562 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -403.020646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.020646 (E_RNA) where: Base-Base interactions energy: -270.072 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.626 local terms energy: -132.322680 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.578 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: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -380.555290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.555290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555290 (E_RNA) where: Base-Base interactions energy: -257.749 where: short stacking energy: -114.720 Base-Backbone interact. energy: -0.004 local terms energy: -122.802473 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -374.667708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.667708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.667708 (E_RNA) where: Base-Base interactions energy: -254.974 where: short stacking energy: -111.161 Base-Backbone interact. energy: -0.013 local terms energy: -119.680133 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -372.788847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.788847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.788847 (E_RNA) where: Base-Base interactions energy: -248.385 where: short stacking energy: -112.309 Base-Backbone interact. energy: -0.002 local terms energy: -124.401883 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -327.428300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.428300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.428300 (E_RNA) where: Base-Base interactions energy: -232.439 where: short stacking energy: -93.425 Base-Backbone interact. energy: -0.150 local terms energy: -94.838345 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -327.844980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.844980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.844980 (E_RNA) where: Base-Base interactions energy: -234.175 where: short stacking energy: -96.923 Base-Backbone interact. energy: -0.107 local terms energy: -93.563968 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -286.035743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.035743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.035743 (E_RNA) where: Base-Base interactions energy: -191.886 where: short stacking energy: -84.912 Base-Backbone interact. energy: -0.855 local terms energy: -93.294121 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.474 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: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -130.020942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.020942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.020942 (E_RNA) where: Base-Base interactions energy: -48.913 where: short stacking energy: -40.566 Base-Backbone interact. energy: -0.349 local terms energy: -80.758442 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -9.061 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -120.329774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.329774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.329774 (E_RNA) where: Base-Base interactions energy: -49.493 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.201 local terms energy: -70.635651 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -109.745036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.745036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.745036 (E_RNA) where: Base-Base interactions energy: -33.888 where: short stacking energy: -32.386 Base-Backbone interact. energy: 0.366 local terms energy: -76.223419 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -396.520129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.520129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.520129 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.631 local terms energy: -130.315923 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -35.554 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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -404.784158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.784158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.784158 (E_RNA) where: Base-Base interactions energy: -276.373 where: short stacking energy: -127.684 Base-Backbone interact. energy: -0.001 local terms energy: -128.409763 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -21.113 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -373.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268453 (E_RNA) where: Base-Base interactions energy: -251.070 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.898 local terms energy: -121.301445 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -363.229280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.229280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.229280 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -107.987 Base-Backbone interact. energy: -0.581 local terms energy: -112.214420 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -34.349 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -335.560420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.560420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.560420 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -101.800 Base-Backbone interact. energy: -0.578 local terms energy: -105.751008 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -26.809 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: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -324.801490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.801490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.801490 (E_RNA) where: Base-Base interactions energy: -215.516 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.195 local terms energy: -109.090790 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -261.278551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.278551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.278551 (E_RNA) where: Base-Base interactions energy: -164.106 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.281 local terms energy: -96.891459 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -128.923653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.923653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.923653 (E_RNA) where: Base-Base interactions energy: -51.580 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.515 local terms energy: -76.827938 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -106.654107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.654107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.654107 (E_RNA) where: Base-Base interactions energy: -53.646 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.553 local terms energy: -52.454998 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -109.504975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.504975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.504975 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.303 local terms energy: -67.496124 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: 0.165 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: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -390.618731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.618731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.618731 (E_RNA) where: Base-Base interactions energy: -262.857 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.003 local terms energy: -127.758503 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -385.220411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.220411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.220411 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.325 local terms energy: -123.408128 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -369.612252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.612252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.612252 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.428 local terms energy: -116.658206 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -366.906709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.906709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.906709 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.076 local terms energy: -112.224668 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -34.792 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -328.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.956420 (E_RNA) where: Base-Base interactions energy: -231.107 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.366 local terms energy: -97.483263 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -4.352 tors. eta vs tors. theta energy: -29.137 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -312.375116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.375116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.375116 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -92.454 Base-Backbone interact. energy: -0.059 local terms energy: -97.945785 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -280.127426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.127426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.127426 (E_RNA) where: Base-Base interactions energy: -181.143 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.631 local terms energy: -98.353293 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -111.668673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.668673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.668673 (E_RNA) where: Base-Base interactions energy: -35.747 where: short stacking energy: -27.014 Base-Backbone interact. energy: -2.035 local terms energy: -73.886765 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -1.581 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: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -120.828143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.828143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.828143 (E_RNA) where: Base-Base interactions energy: -52.378 where: short stacking energy: -42.868 Base-Backbone interact. energy: -1.077 local terms energy: -67.372739 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -12.577 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -107.869490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.869490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.869490 (E_RNA) where: Base-Base interactions energy: -33.513 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.207 local terms energy: -74.149411 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -387.746292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.746292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.746292 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.001 local terms energy: -123.863225 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -36.240 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: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -381.842548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842548 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.115 local terms energy: -121.333053 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -383.915430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.915430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.915430 (E_RNA) where: Base-Base interactions energy: -264.442 where: short stacking energy: -124.677 Base-Backbone interact. energy: -1.278 local terms energy: -118.195887 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -14.252 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -320.781618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.781618 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -90.863 Base-Backbone interact. energy: -0.031 local terms energy: -110.004928 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -27.524 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -363.143788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.143788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143788 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -108.511 Base-Backbone interact. energy: -0.142 local terms energy: -120.160118 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -308.228918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.228918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.228918 (E_RNA) where: Base-Base interactions energy: -199.126 where: short stacking energy: -100.462 Base-Backbone interact. energy: 0.683 local terms energy: -109.785312 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -13.739 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -282.795772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.795772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.795772 (E_RNA) where: Base-Base interactions energy: -182.987 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.754 local terms energy: -99.055152 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -127.196047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.196047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.196047 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -44.849 Base-Backbone interact. energy: 0.359 local terms energy: -82.095378 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -8.292 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: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -115.318184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.318184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.318184 (E_RNA) where: Base-Base interactions energy: -38.608 where: short stacking energy: -32.537 Base-Backbone interact. energy: -1.555 local terms energy: -75.155176 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -110.630854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.630854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.630854 (E_RNA) where: Base-Base interactions energy: -53.878 where: short stacking energy: -23.694 Base-Backbone interact. energy: -0.250 local terms energy: -56.502956 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -6.388 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -391.378776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.378776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.378776 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -120.887 Base-Backbone interact. energy: -0.049 local terms energy: -130.826161 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -20.381 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -383.719984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.719984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.719984 (E_RNA) where: Base-Base interactions energy: -260.856 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.001 local terms energy: -122.862125 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -14.817 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -370.348986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.348986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.348986 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.036 local terms energy: -122.933790 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -346.151506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.151506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.151506 (E_RNA) where: Base-Base interactions energy: -238.880 where: short stacking energy: -96.485 Base-Backbone interact. energy: -0.295 local terms energy: -106.976800 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -310.701109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.701109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.701109 (E_RNA) where: Base-Base interactions energy: -207.099 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.589 local terms energy: -103.013392 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -359.085491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.085491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.085491 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.427 local terms energy: -108.914181 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -310.143684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.143684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143684 (E_RNA) where: Base-Base interactions energy: -200.866 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.935 local terms energy: -108.342964 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -26.552 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: 352 Temperature: 1.250000 Total energy: -136.450881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.450881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.450881 (E_RNA) where: Base-Base interactions energy: -56.217 where: short stacking energy: -47.677 Base-Backbone interact. energy: -0.736 local terms energy: -79.498139 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -114.874624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.874624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.874624 (E_RNA) where: Base-Base interactions energy: -56.711 where: short stacking energy: -54.412 Base-Backbone interact. energy: -0.148 local terms energy: -58.016420 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -97.411585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.411585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.411585 (E_RNA) where: Base-Base interactions energy: -25.437 where: short stacking energy: -19.731 Base-Backbone interact. energy: -0.296 local terms energy: -71.679381 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -388.938508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.938508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.938508 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.005 local terms energy: -124.078146 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -394.287832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.287832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.287832 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.353 local terms energy: -128.579121 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -38.670 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: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -376.952521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.952521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952521 (E_RNA) where: Base-Base interactions energy: -258.604 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.674 local terms energy: -117.674118 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.608 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -341.913391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.913391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.913391 (E_RNA) where: Base-Base interactions energy: -242.657 where: short stacking energy: -101.766 Base-Backbone interact. energy: -0.090 local terms energy: -99.165937 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -27.187 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -314.335034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.335034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.335034 (E_RNA) where: Base-Base interactions energy: -210.816 where: short stacking energy: -86.657 Base-Backbone interact. energy: -0.392 local terms energy: -103.126897 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -24.765 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: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -355.746615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.746615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.746615 (E_RNA) where: Base-Base interactions energy: -237.045 where: short stacking energy: -111.137 Base-Backbone interact. energy: 0.022 local terms energy: -118.722765 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -15.540 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -277.122783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.122783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.122783 (E_RNA) where: Base-Base interactions energy: -185.755 where: short stacking energy: -84.455 Base-Backbone interact. energy: -1.818 local terms energy: -89.549638 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -127.004941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.004941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.004941 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -34.311 Base-Backbone interact. energy: 0.611 local terms energy: -88.941276 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -5.911 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: 353 Temperature: 1.300000 Total energy: -115.594155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.594155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.594155 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.223 local terms energy: -70.952132 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -10.609 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: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -119.317718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.317718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.317718 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.149 local terms energy: -63.658630 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -396.605758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.605758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.605758 (E_RNA) where: Base-Base interactions energy: -268.811 where: short stacking energy: -123.045 Base-Backbone interact. energy: -0.449 local terms energy: -127.346162 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -385.108495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.108495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.108495 (E_RNA) where: Base-Base interactions energy: -261.117 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.641 local terms energy: -123.350851 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -339.166671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.166671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.166671 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -98.786 Base-Backbone interact. energy: -0.128 local terms energy: -103.961273 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -19.712 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: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -382.836741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836741 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -113.044 Base-Backbone interact. energy: -0.630 local terms energy: -130.524264 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -36.647 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -362.695355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.695355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.695355 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.746 local terms energy: -117.772497 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -298.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.182248 (E_RNA) where: Base-Base interactions energy: -198.709 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.352 local terms energy: -99.120983 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -13.892 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -135.816048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.816048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.816048 (E_RNA) where: Base-Base interactions energy: -56.514 where: short stacking energy: -52.435 Base-Backbone interact. energy: 0.931 local terms energy: -80.232724 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -269.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.603649 (E_RNA) where: Base-Base interactions energy: -168.950 where: short stacking energy: -54.464 Base-Backbone interact. energy: -0.909 local terms energy: -99.745267 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -122.500334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.500334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.500334 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -34.002 Base-Backbone interact. energy: -0.126 local terms energy: -65.899604 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -113.643203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.643203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.643203 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -40.450 Base-Backbone interact. energy: 1.793 local terms energy: -67.903319 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -13.826 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: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -394.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.922437 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.503 local terms energy: -126.704312 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -36.040 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -384.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.906539 (E_RNA) where: Base-Base interactions energy: -255.007 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.452 local terms energy: -129.447407 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -351.150512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.150512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.150512 (E_RNA) where: Base-Base interactions energy: -240.269 where: short stacking energy: -93.939 Base-Backbone interact. energy: -0.565 local terms energy: -110.317067 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -376.238162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.238162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.238162 (E_RNA) where: Base-Base interactions energy: -251.621 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.047 local terms energy: -124.570030 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -355.928182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.928182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.928182 (E_RNA) where: Base-Base interactions energy: -250.101 where: short stacking energy: -109.037 Base-Backbone interact. energy: -0.586 local terms energy: -105.240612 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -13.844 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -271.527883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527883 (E_RNA) where: Base-Base interactions energy: -184.632 where: short stacking energy: -81.829 Base-Backbone interact. energy: -0.227 local terms energy: -86.668788 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -136.848583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.848583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.848583 (E_RNA) where: Base-Base interactions energy: -54.488 where: short stacking energy: -53.500 Base-Backbone interact. energy: -0.154 local terms energy: -82.206689 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -244.743188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.743188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.743188 (E_RNA) where: Base-Base interactions energy: -158.809 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.781 local terms energy: -85.152824 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -114.359544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.359544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.359544 (E_RNA) where: Base-Base interactions energy: -43.798 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.757 local terms energy: -69.804216 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -124.326539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.326539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.326539 (E_RNA) where: Base-Base interactions energy: -49.969 where: short stacking energy: -46.338 Base-Backbone interact. energy: -0.032 local terms energy: -74.326008 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -396.736750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.736750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.736750 (E_RNA) where: Base-Base interactions energy: -269.216 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.001 local terms energy: -127.520080 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -22.036 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: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -379.238265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.238265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.238265 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.083 local terms energy: -126.664840 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -379.163284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163284 (E_RNA) where: Base-Base interactions energy: -258.763 where: short stacking energy: -106.332 Base-Backbone interact. energy: -0.108 local terms energy: -120.292707 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -34.801 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -333.341822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.341822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.341822 (E_RNA) where: Base-Base interactions energy: -229.221 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.165 local terms energy: -103.956243 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -25.403 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: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -358.247887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.247887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.247887 (E_RNA) where: Base-Base interactions energy: -238.210 where: short stacking energy: -107.816 Base-Backbone interact. energy: -0.007 local terms energy: -120.030333 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -37.186 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: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -311.098653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.098653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.098653 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.436 local terms energy: -105.858521 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -254.476213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.476213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.476213 (E_RNA) where: Base-Base interactions energy: -161.086 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.121 local terms energy: -93.269156 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -15.712 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: 356 Temperature: 1.250000 Total energy: -119.612354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612354 (E_RNA) where: Base-Base interactions energy: -38.627 where: short stacking energy: -38.627 Base-Backbone interact. energy: 0.926 local terms energy: -81.911540 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -1.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -124.179976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.179976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.179976 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -47.178 Base-Backbone interact. energy: -0.347 local terms energy: -73.801412 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -10.061 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -111.179142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.179142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.179142 (E_RNA) where: Base-Base interactions energy: -46.217 where: short stacking energy: -26.564 Base-Backbone interact. energy: -0.617 local terms energy: -64.344464 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -393.003666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.003666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.003666 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -117.319 Base-Backbone interact. energy: -1.203 local terms energy: -126.312265 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.208 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: 357 Temperature: 0.950000 Total energy: -390.891858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.891858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.891858 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.091 local terms energy: -123.187841 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -376.557681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.557681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.557681 (E_RNA) where: Base-Base interactions energy: -255.823 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.107 local terms energy: -120.628106 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -361.524733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.524733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524733 (E_RNA) where: Base-Base interactions energy: -242.678 where: short stacking energy: -112.680 Base-Backbone interact. energy: -1.592 local terms energy: -117.254513 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.691 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: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -320.181787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.181787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.181787 (E_RNA) where: Base-Base interactions energy: -210.359 where: short stacking energy: -90.179 Base-Backbone interact. energy: -0.637 local terms energy: -109.186271 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -313.986704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.986704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986704 (E_RNA) where: Base-Base interactions energy: -209.102 where: short stacking energy: -85.279 Base-Backbone interact. energy: -0.145 local terms energy: -104.740430 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -260.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.640544 (E_RNA) where: Base-Base interactions energy: -169.132 where: short stacking energy: -65.630 Base-Backbone interact. energy: -0.414 local terms energy: -91.095113 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -123.863890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.863890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.863890 (E_RNA) where: Base-Base interactions energy: -49.571 where: short stacking energy: -34.097 Base-Backbone interact. energy: -0.449 local terms energy: -73.843859 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -111.715086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.715086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.715086 (E_RNA) where: Base-Base interactions energy: -53.469 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.747 local terms energy: -57.499343 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -106.764902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.764902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.764902 (E_RNA) where: Base-Base interactions energy: -46.415 where: short stacking energy: -23.721 Base-Backbone interact. energy: 0.048 local terms energy: -60.398123 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.589 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: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -402.295922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.295922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.295922 (E_RNA) where: Base-Base interactions energy: -274.988 where: short stacking energy: -123.482 Base-Backbone interact. energy: -1.551 local terms energy: -125.756619 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.719 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -390.446193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.446193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.446193 (E_RNA) where: Base-Base interactions energy: -268.253 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.014 local terms energy: -122.179980 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -375.861448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.861448 (E_RNA) where: Base-Base interactions energy: -260.720 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.081 local terms energy: -115.061164 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -31.963 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -376.501775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.501775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.501775 (E_RNA) where: Base-Base interactions energy: -267.660 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.005 local terms energy: -108.837107 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.117 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -330.617247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.617247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.617247 (E_RNA) where: Base-Base interactions energy: -222.404 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.026 local terms energy: -108.186607 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -25.914 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -307.111922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.111922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.111922 (E_RNA) where: Base-Base interactions energy: -202.673 where: short stacking energy: -78.885 Base-Backbone interact. energy: -0.059 local terms energy: -104.379249 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -278.731776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.731776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.731776 (E_RNA) where: Base-Base interactions energy: -182.527 where: short stacking energy: -78.311 Base-Backbone interact. energy: 0.556 local terms energy: -96.761004 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -121.703211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.703211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.703211 (E_RNA) where: Base-Base interactions energy: -55.193 where: short stacking energy: -32.774 Base-Backbone interact. energy: 0.634 local terms energy: -67.144318 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: 1.459 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: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -116.862538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.862538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.862538 (E_RNA) where: Base-Base interactions energy: -52.569 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.698 local terms energy: -63.596129 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -10.021 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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -109.045318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.045318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.045318 (E_RNA) where: Base-Base interactions energy: -35.773 where: short stacking energy: -32.292 Base-Backbone interact. energy: 0.592 local terms energy: -73.863513 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -395.703608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.703608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.703608 (E_RNA) where: Base-Base interactions energy: -275.629 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.002 local terms energy: -120.073326 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -398.711649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.711649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.711649 (E_RNA) where: Base-Base interactions energy: -273.696 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.113 local terms energy: -124.902747 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.803 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: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -377.371793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.371793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.371793 (E_RNA) where: Base-Base interactions energy: -252.540 where: short stacking energy: -115.648 Base-Backbone interact. energy: -0.319 local terms energy: -124.512740 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -379.419542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.419542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.419542 (E_RNA) where: Base-Base interactions energy: -258.213 where: short stacking energy: -117.785 Base-Backbone interact. energy: -0.002 local terms energy: -121.204276 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -320.420358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.420358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.420358 (E_RNA) where: Base-Base interactions energy: -211.611 where: short stacking energy: -88.495 Base-Backbone interact. energy: -0.105 local terms energy: -108.704354 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -299.924869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.924869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.924869 (E_RNA) where: Base-Base interactions energy: -188.104 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.082 local terms energy: -111.739658 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -280.422177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.422177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.422177 (E_RNA) where: Base-Base interactions energy: -182.158 where: short stacking energy: -72.730 Base-Backbone interact. energy: -1.036 local terms energy: -97.228783 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -20.820 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -126.367180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.367180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.367180 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -45.967 Base-Backbone interact. energy: -0.210 local terms energy: -71.494104 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -143.812688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.812688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.812688 (E_RNA) where: Base-Base interactions energy: -72.167 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.074 local terms energy: -71.571744 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -110.679646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.679646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.679646 (E_RNA) where: Base-Base interactions energy: -45.665 where: short stacking energy: -32.170 Base-Backbone interact. energy: 0.908 local terms energy: -65.922353 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -398.549944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.549944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.549944 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.027 local terms energy: -136.001704 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -40.084 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -385.503630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.503630 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.173 local terms energy: -124.745441 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.606 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: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -388.269541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.269541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.269541 (E_RNA) where: Base-Base interactions energy: -271.102 where: short stacking energy: -124.043 Base-Backbone interact. energy: -0.007 local terms energy: -117.160420 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -35.853 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -360.354569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.354569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.354569 (E_RNA) where: Base-Base interactions energy: -247.798 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.035 local terms energy: -112.521124 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -13.715 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -304.734138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.734138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.734138 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -85.875 Base-Backbone interact. energy: -0.411 local terms energy: -90.625586 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -9.905 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -326.229699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.229699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.229699 (E_RNA) where: Base-Base interactions energy: -224.867 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.463 local terms energy: -100.900054 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -28.271 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: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -262.074724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.074724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.074724 (E_RNA) where: Base-Base interactions energy: -178.668 where: short stacking energy: -82.708 Base-Backbone interact. energy: -0.067 local terms energy: -83.340024 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -7.846 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.877 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -127.050621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.050621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.050621 (E_RNA) where: Base-Base interactions energy: -49.870 where: short stacking energy: -49.870 Base-Backbone interact. energy: 0.364 local terms energy: -77.544513 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -115.297577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.297577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.297577 (E_RNA) where: Base-Base interactions energy: -42.769 where: short stacking energy: -35.712 Base-Backbone interact. energy: -2.082 local terms energy: -70.447082 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -15.775 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -123.847822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.847822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.847822 (E_RNA) where: Base-Base interactions energy: -43.630 where: short stacking energy: -42.318 Base-Backbone interact. energy: 0.864 local terms energy: -81.081667 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -408.387548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.387548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.387548 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.607 local terms energy: -136.617473 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -387.734945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.734945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.734945 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.094 local terms energy: -131.625101 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -381.243128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.243128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.243128 (E_RNA) where: Base-Base interactions energy: -265.541 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.002 local terms energy: -115.700705 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -373.690828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.690828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.690828 (E_RNA) where: Base-Base interactions energy: -260.908 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.328 local terms energy: -112.454868 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -314.324408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.324408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.324408 (E_RNA) where: Base-Base interactions energy: -213.389 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.377 local terms energy: -100.558069 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -327.051937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.051937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.051937 (E_RNA) where: Base-Base interactions energy: -212.849 where: short stacking energy: -90.571 Base-Backbone interact. energy: -0.839 local terms energy: -113.363932 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -29.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -233.078605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.078605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.078605 (E_RNA) where: Base-Base interactions energy: -142.821 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.074 local terms energy: -90.184080 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -15.925 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: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -127.533878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.533878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.533878 (E_RNA) where: Base-Base interactions energy: -47.032 where: short stacking energy: -44.533 Base-Backbone interact. energy: 0.741 local terms energy: -81.243271 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -114.440647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.440647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440647 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -21.083 Base-Backbone interact. energy: -0.078 local terms energy: -69.672785 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -105.304156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.304156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.304156 (E_RNA) where: Base-Base interactions energy: -32.959 where: short stacking energy: -28.781 Base-Backbone interact. energy: -0.277 local terms energy: -72.068137 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -400.481889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.481889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.481889 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.005 local terms energy: -131.866306 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -22.931 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -389.787271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.787271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.787271 (E_RNA) where: Base-Base interactions energy: -272.294 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.489 local terms energy: -117.003841 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -390.116458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116458 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -119.311 Base-Backbone interact. energy: -0.005 local terms energy: -122.200056 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -354.669053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.669053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.669053 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.109 local terms energy: -109.414377 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -19.767 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -333.815593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.815593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.815593 (E_RNA) where: Base-Base interactions energy: -229.931 where: short stacking energy: -90.454 Base-Backbone interact. energy: -0.787 local terms energy: -103.097859 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -302.336385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.336385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.336385 (E_RNA) where: Base-Base interactions energy: -208.322 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.917 local terms energy: -93.096674 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -241.947955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.947955 (E_RNA) where: Base-Base interactions energy: -150.629 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.001 local terms energy: -91.317339 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -118.528187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.528187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.528187 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.121 local terms energy: -82.532534 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -123.551486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.551486 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -30.260 Base-Backbone interact. energy: -0.234 local terms energy: -78.056060 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -98.541355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.541355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.541355 (E_RNA) where: Base-Base interactions energy: -32.819 where: short stacking energy: -28.562 Base-Backbone interact. energy: -0.241 local terms energy: -65.481247 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -398.093050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.093050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.093050 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.001 local terms energy: -129.427174 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -393.680057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.680057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.680057 (E_RNA) where: Base-Base interactions energy: -272.520 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.938 local terms energy: -120.222285 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -31.151 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -373.744819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.744819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744819 (E_RNA) where: Base-Base interactions energy: -252.122 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.198 local terms energy: -121.425038 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -343.084522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.084522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.084522 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -100.943 Base-Backbone interact. energy: -0.244 local terms energy: -113.289685 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -20.425 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: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -368.842042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.842042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.842042 (E_RNA) where: Base-Base interactions energy: -261.673 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.078 local terms energy: -107.090706 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -14.691 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: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -300.453345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.453345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.453345 (E_RNA) where: Base-Base interactions energy: -203.355 where: short stacking energy: -78.561 Base-Backbone interact. energy: -1.544 local terms energy: -95.554058 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -21.752 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -242.221689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.221689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.221689 (E_RNA) where: Base-Base interactions energy: -157.815 where: short stacking energy: -59.174 Base-Backbone interact. energy: 0.883 local terms energy: -85.289495 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -11.743 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: 363 Temperature: 1.250000 Total energy: -139.222787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.222787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.222787 (E_RNA) where: Base-Base interactions energy: -69.839 where: short stacking energy: -42.131 Base-Backbone interact. energy: -0.313 local terms energy: -69.071691 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -128.079048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.079048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.079048 (E_RNA) where: Base-Base interactions energy: -61.350 where: short stacking energy: -26.399 Base-Backbone interact. energy: 0.330 local terms energy: -67.059627 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -3.269 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -110.988819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.988819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.988819 (E_RNA) where: Base-Base interactions energy: -53.578 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.595 local terms energy: -56.815073 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: 5.789 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: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -393.985952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.985952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.985952 (E_RNA) where: Base-Base interactions energy: -266.870 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.511 local terms energy: -126.604885 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -394.865807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.865807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865807 (E_RNA) where: Base-Base interactions energy: -270.852 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.003 local terms energy: -124.010839 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -367.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.783622 (E_RNA) where: Base-Base interactions energy: -247.228 where: short stacking energy: -109.907 Base-Backbone interact. energy: -0.320 local terms energy: -120.235698 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -17.911 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: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -337.844450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.844450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.844450 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.587 local terms energy: -110.507527 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -28.199 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -371.768537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.768537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.768537 (E_RNA) where: Base-Base interactions energy: -246.642 where: short stacking energy: -111.871 Base-Backbone interact. energy: 0.443 local terms energy: -125.569542 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -298.211501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.211501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.211501 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.309 local terms energy: -92.344057 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -12.838 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: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -246.481316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.481316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.481316 (E_RNA) where: Base-Base interactions energy: -161.370 where: short stacking energy: -75.135 Base-Backbone interact. energy: -0.183 local terms energy: -84.927744 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -21.697 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: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -117.378200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.378200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.378200 (E_RNA) where: Base-Base interactions energy: -49.046 where: short stacking energy: -40.532 Base-Backbone interact. energy: -0.153 local terms energy: -68.179158 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -167.445509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.445509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.445509 (E_RNA) where: Base-Base interactions energy: -96.819 where: short stacking energy: -47.908 Base-Backbone interact. energy: -0.198 local terms energy: -70.429152 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -1.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -111.362160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.362160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.362160 (E_RNA) where: Base-Base interactions energy: -57.101 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.474 local terms energy: -53.787130 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: 7.064 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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -391.110460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.110460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.110460 (E_RNA) where: Base-Base interactions energy: -265.464 where: short stacking energy: -122.261 Base-Backbone interact. energy: -1.008 local terms energy: -124.639139 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -384.754886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.754886 (E_RNA) where: Base-Base interactions energy: -262.478 where: short stacking energy: -121.215 Base-Backbone interact. energy: -0.011 local terms energy: -122.266487 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -34.005 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: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -385.549445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.549445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.549445 (E_RNA) where: Base-Base interactions energy: -264.237 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.390 local terms energy: -120.922315 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -16.827 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -382.914247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.914247 (E_RNA) where: Base-Base interactions energy: -257.052 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.656 local terms energy: -125.206521 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -338.517482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517482 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -93.799 Base-Backbone interact. energy: -0.135 local terms energy: -114.348016 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -255.346184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.346184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.346184 (E_RNA) where: Base-Base interactions energy: -160.903 where: short stacking energy: -74.420 Base-Backbone interact. energy: 0.608 local terms energy: -95.051369 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -313.835969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835969 (E_RNA) where: Base-Base interactions energy: -209.005 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.968 local terms energy: -103.863195 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -140.022770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.022770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.022770 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.178 local terms energy: -83.032039 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -133.037829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.037829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.037829 (E_RNA) where: Base-Base interactions energy: -50.653 where: short stacking energy: -39.504 Base-Backbone interact. energy: 0.216 local terms energy: -82.600498 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -102.423687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.423687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.423687 (E_RNA) where: Base-Base interactions energy: -33.981 where: short stacking energy: -24.571 Base-Backbone interact. energy: -0.267 local terms energy: -68.175743 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -397.415403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.415403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.415403 (E_RNA) where: Base-Base interactions energy: -268.291 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.016 local terms energy: -129.108173 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -382.975175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.975175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.975175 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.016 local terms energy: -119.353615 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -376.278711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278711 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -111.881 Base-Backbone interact. energy: -0.826 local terms energy: -117.933861 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.604 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -365.945530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.945530 (E_RNA) where: Base-Base interactions energy: -248.374 where: short stacking energy: -110.550 Base-Backbone interact. energy: -0.033 local terms energy: -117.537568 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -261.708106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.708106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.708106 (E_RNA) where: Base-Base interactions energy: -167.962 where: short stacking energy: -77.990 Base-Backbone interact. energy: 0.898 local terms energy: -94.644374 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -15.948 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -334.651465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.651465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.651465 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.036 local terms energy: -109.060616 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -303.159815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.159815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.159815 (E_RNA) where: Base-Base interactions energy: -199.321 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.274 local terms energy: -103.565547 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -110.222405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.222405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.222405 (E_RNA) where: Base-Base interactions energy: -45.485 where: short stacking energy: -32.061 Base-Backbone interact. energy: 2.367 local terms energy: -67.104109 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -112.459668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.459668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.459668 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.081 local terms energy: -71.874450 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -97.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.442968 (E_RNA) where: Base-Base interactions energy: -27.093 where: short stacking energy: -18.672 Base-Backbone interact. energy: 2.429 local terms energy: -72.779010 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: 3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -396.519695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.519695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.519695 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.007 local terms energy: -128.736766 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -385.443602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.443602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.443602 (E_RNA) where: Base-Base interactions energy: -260.110 where: short stacking energy: -118.992 Base-Backbone interact. energy: -0.006 local terms energy: -125.327832 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.707 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: 367 Temperature: 1.000000 Total energy: -378.891671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891671 (E_RNA) where: Base-Base interactions energy: -259.669 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.042 local terms energy: -119.180498 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.970 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: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -367.551047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.551047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.551047 (E_RNA) where: Base-Base interactions energy: -252.193 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.727 local terms energy: -114.631046 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -287.108806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.108806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.108806 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.153 local terms energy: -92.709047 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -306.290942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.290942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.290942 (E_RNA) where: Base-Base interactions energy: -211.521 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.042 local terms energy: -94.727747 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -287.623257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.623257 (E_RNA) where: Base-Base interactions energy: -185.244 where: short stacking energy: -72.162 Base-Backbone interact. energy: 0.075 local terms energy: -102.453919 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -19.213 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: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -121.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.540815 (E_RNA) where: Base-Base interactions energy: -35.438 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.131 local terms energy: -85.971687 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -11.854 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -119.548706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.548706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.548706 (E_RNA) where: Base-Base interactions energy: -43.678 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.026 local terms energy: -75.844755 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.802937 (E_RNA) where: Base-Base interactions energy: -53.887 where: short stacking energy: -25.800 Base-Backbone interact. energy: 1.221 local terms energy: -54.136588 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: 1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -394.078392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.078392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.078392 (E_RNA) where: Base-Base interactions energy: -267.799 where: short stacking energy: -121.402 Base-Backbone interact. energy: 1.125 local terms energy: -127.404660 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -395.420129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.420129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.420129 (E_RNA) where: Base-Base interactions energy: -271.572 where: short stacking energy: -124.412 Base-Backbone interact. energy: -1.170 local terms energy: -122.678601 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -33.446 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -375.931173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.931173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.931173 (E_RNA) where: Base-Base interactions energy: -258.180 where: short stacking energy: -115.803 Base-Backbone interact. energy: -0.743 local terms energy: -117.008198 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -362.682954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.682954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.682954 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.341 local terms energy: -116.246997 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -318.163027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.163027 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.607 local terms energy: -99.308347 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -23.360 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: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -279.659718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.659718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.659718 (E_RNA) where: Base-Base interactions energy: -187.766 where: short stacking energy: -79.414 Base-Backbone interact. energy: 0.709 local terms energy: -92.602055 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -285.303541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.303541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.303541 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.093 local terms energy: -92.211983 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -161.090827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.090827 (E_RNA) where: Base-Base interactions energy: -80.211 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.239 local terms energy: -80.640318 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -122.027251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.027251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.027251 (E_RNA) where: Base-Base interactions energy: -52.915 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.246 local terms energy: -68.866312 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -109.849318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.849318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.849318 (E_RNA) where: Base-Base interactions energy: -31.146 where: short stacking energy: -30.372 Base-Backbone interact. energy: -0.097 local terms energy: -78.605974 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -392.196442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.196442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196442 (E_RNA) where: Base-Base interactions energy: -268.722 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.057 local terms energy: -123.417736 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -16.570 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: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -387.229586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.229586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.229586 (E_RNA) where: Base-Base interactions energy: -258.984 where: short stacking energy: -111.622 Base-Backbone interact. energy: -0.085 local terms energy: -128.160606 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -387.672704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.672704 (E_RNA) where: Base-Base interactions energy: -269.951 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.300 local terms energy: -117.421549 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -368.865141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.865141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.865141 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.066 local terms energy: -118.584387 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -316.727284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.727284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.727284 (E_RNA) where: Base-Base interactions energy: -209.506 where: short stacking energy: -92.515 Base-Backbone interact. energy: -1.101 local terms energy: -106.120724 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -330.220211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.220211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.220211 (E_RNA) where: Base-Base interactions energy: -224.649 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.161 local terms energy: -105.410451 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -239.009928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.009928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.009928 (E_RNA) where: Base-Base interactions energy: -147.539 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.311 local terms energy: -91.160119 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -14.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -135.250266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.250266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.250266 (E_RNA) where: Base-Base interactions energy: -53.895 where: short stacking energy: -50.087 Base-Backbone interact. energy: -0.141 local terms energy: -81.214392 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -12.065 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: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -104.161332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.161332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.161332 (E_RNA) where: Base-Base interactions energy: -28.921 where: short stacking energy: -27.898 Base-Backbone interact. energy: -1.280 local terms energy: -73.960525 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -110.520415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.520415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.520415 (E_RNA) where: Base-Base interactions energy: -35.503 where: short stacking energy: -35.503 Base-Backbone interact. energy: 3.202 local terms energy: -78.219257 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -394.721591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.721591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.721591 (E_RNA) where: Base-Base interactions energy: -267.495 where: short stacking energy: -126.487 Base-Backbone interact. energy: -0.605 local terms energy: -126.621179 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -37.323 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: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -384.935368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.935368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.935368 (E_RNA) where: Base-Base interactions energy: -259.238 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.019 local terms energy: -125.677631 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -376.203851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.203851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.203851 (E_RNA) where: Base-Base interactions energy: -251.955 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.874 local terms energy: -123.374895 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -15.499 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -368.908527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.908527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.908527 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.165 local terms energy: -114.213290 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -320.218499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.218499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.218499 (E_RNA) where: Base-Base interactions energy: -220.398 where: short stacking energy: -88.571 Base-Backbone interact. energy: 1.044 local terms energy: -100.865368 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -321.730629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.730629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.730629 (E_RNA) where: Base-Base interactions energy: -219.603 where: short stacking energy: -88.870 Base-Backbone interact. energy: -0.389 local terms energy: -101.738333 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -234.868973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.868973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.868973 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -67.114 Base-Backbone interact. energy: -1.057 local terms energy: -83.238068 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -115.339453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.339453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.339453 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.760 local terms energy: -71.854523 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -2.097 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -125.649129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.649129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.649129 (E_RNA) where: Base-Base interactions energy: -43.889 where: short stacking energy: -33.791 Base-Backbone interact. energy: -0.153 local terms energy: -81.607655 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -108.967224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.967224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.967224 (E_RNA) where: Base-Base interactions energy: -41.976 where: short stacking energy: -28.815 Base-Backbone interact. energy: 0.846 local terms energy: -67.836699 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -393.618185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.618185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.618185 (E_RNA) where: Base-Base interactions energy: -266.665 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.737 local terms energy: -126.215705 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -35.675 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: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -382.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.164691 (E_RNA) where: Base-Base interactions energy: -261.661 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.022 local terms energy: -120.482422 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.568 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -372.724775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.724775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.724775 (E_RNA) where: Base-Base interactions energy: -250.557 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.005 local terms energy: -122.162586 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.505 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -371.454833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.454833 (E_RNA) where: Base-Base interactions energy: -245.290 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.096 local terms energy: -126.068752 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.947 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: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -323.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.590159 (E_RNA) where: Base-Base interactions energy: -211.163 where: short stacking energy: -105.466 Base-Backbone interact. energy: 1.392 local terms energy: -113.818266 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -30.050 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -316.794625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.794625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.794625 (E_RNA) where: Base-Base interactions energy: -216.081 where: short stacking energy: -91.625 Base-Backbone interact. energy: 0.269 local terms energy: -100.982590 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -29.272 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -245.044631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.044631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.044631 (E_RNA) where: Base-Base interactions energy: -151.374 where: short stacking energy: -63.168 Base-Backbone interact. energy: 2.018 local terms energy: -95.687947 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -117.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.059630 (E_RNA) where: Base-Base interactions energy: -44.243 where: short stacking energy: -44.243 Base-Backbone interact. energy: -0.423 local terms energy: -72.394315 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -116.758094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.758094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.758094 (E_RNA) where: Base-Base interactions energy: -48.490 where: short stacking energy: -33.733 Base-Backbone interact. energy: -0.130 local terms energy: -68.138162 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -117.438982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.438982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.438982 (E_RNA) where: Base-Base interactions energy: -45.052 where: short stacking energy: -39.259 Base-Backbone interact. energy: -0.969 local terms energy: -71.417434 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -393.180884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180884 (E_RNA) where: Base-Base interactions energy: -266.933 where: short stacking energy: -110.543 Base-Backbone interact. energy: -1.153 local terms energy: -125.095338 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -386.587526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587526 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.047 local terms energy: -123.613589 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -20.227 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: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -385.436913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.436913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436913 (E_RNA) where: Base-Base interactions energy: -261.391 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.002 local terms energy: -124.044539 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.064 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -366.887415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.887415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.887415 (E_RNA) where: Base-Base interactions energy: -245.165 where: short stacking energy: -107.999 Base-Backbone interact. energy: -1.294 local terms energy: -120.428765 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -321.244131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.244131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.244131 (E_RNA) where: Base-Base interactions energy: -222.614 where: short stacking energy: -93.819 Base-Backbone interact. energy: -0.422 local terms energy: -98.207849 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -15.152 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: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -327.550624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.550624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.550624 (E_RNA) where: Base-Base interactions energy: -219.386 where: short stacking energy: -90.032 Base-Backbone interact. energy: -0.836 local terms energy: -107.328988 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -251.501577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.501577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.501577 (E_RNA) where: Base-Base interactions energy: -167.040 where: short stacking energy: -78.811 Base-Backbone interact. energy: -0.446 local terms energy: -84.015213 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -110.061896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.061896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.061896 (E_RNA) where: Base-Base interactions energy: -33.735 where: short stacking energy: -20.597 Base-Backbone interact. energy: -0.062 local terms energy: -76.265517 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -2.247 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: 372 Temperature: 1.300000 Total energy: -132.971601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.971601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.971601 (E_RNA) where: Base-Base interactions energy: -52.665 where: short stacking energy: -33.245 Base-Backbone interact. energy: 0.189 local terms energy: -80.496004 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -101.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.697698 (E_RNA) where: Base-Base interactions energy: -37.256 where: short stacking energy: -22.336 Base-Backbone interact. energy: -1.439 local terms energy: -63.002511 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: 6.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -388.332699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.332699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.332699 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -116.955 Base-Backbone interact. energy: -0.272 local terms energy: -126.953310 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -393.062814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.062814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.062814 (E_RNA) where: Base-Base interactions energy: -271.798 where: short stacking energy: -123.277 Base-Backbone interact. energy: -0.911 local terms energy: -120.353261 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -373.982400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.982400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.982400 (E_RNA) where: Base-Base interactions energy: -247.143 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.337 local terms energy: -126.503175 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -371.551867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.551867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.551867 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -114.113 Base-Backbone interact. energy: -1.029 local terms energy: -115.738444 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -39.141 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -331.393219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.393219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.393219 (E_RNA) where: Base-Base interactions energy: -222.175 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.102 local terms energy: -109.116202 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -15.932 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: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -319.842903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.842903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.842903 (E_RNA) where: Base-Base interactions energy: -223.115 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.013 local terms energy: -96.714855 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -229.997375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.997375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.997375 (E_RNA) where: Base-Base interactions energy: -144.681 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.726 local terms energy: -84.589878 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -117.180324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.180324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.180324 (E_RNA) where: Base-Base interactions energy: -58.349 where: short stacking energy: -36.381 Base-Backbone interact. energy: 1.696 local terms energy: -60.527275 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -1.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -108.542632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.542632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.542632 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -34.755 Base-Backbone interact. energy: -1.165 local terms energy: -68.203559 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -7.619 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -107.140927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.140927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.140927 (E_RNA) where: Base-Base interactions energy: -30.311 where: short stacking energy: -25.232 Base-Backbone interact. energy: -0.220 local terms energy: -76.609956 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: 2.732 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -389.743113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.743113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.743113 (E_RNA) where: Base-Base interactions energy: -270.413 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.666 local terms energy: -118.664196 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.189 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: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -379.612471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.612471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.612471 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -110.415 Base-Backbone interact. energy: -0.028 local terms energy: -128.895503 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -380.880716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.880716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.880716 (E_RNA) where: Base-Base interactions energy: -253.346 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.096 local terms energy: -127.438258 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -366.139327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.139327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.139327 (E_RNA) where: Base-Base interactions energy: -252.317 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.473 local terms energy: -113.348628 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -337.378676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.378676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.378676 (E_RNA) where: Base-Base interactions energy: -230.066 where: short stacking energy: -88.893 Base-Backbone interact. energy: -0.204 local terms energy: -107.108517 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -285.624870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.624870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.624870 (E_RNA) where: Base-Base interactions energy: -183.692 where: short stacking energy: -73.509 Base-Backbone interact. energy: -0.178 local terms energy: -101.755559 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -216.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.124352 (E_RNA) where: Base-Base interactions energy: -134.705 where: short stacking energy: -66.463 Base-Backbone interact. energy: -0.854 local terms energy: -80.565317 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -140.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.078673 (E_RNA) where: Base-Base interactions energy: -61.741 where: short stacking energy: -45.873 Base-Backbone interact. energy: -1.143 local terms energy: -77.194005 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -107.011718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.011718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.011718 (E_RNA) where: Base-Base interactions energy: -38.012 where: short stacking energy: -37.333 Base-Backbone interact. energy: 0.277 local terms energy: -69.276202 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: 2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -99.620745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.620745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.620745 (E_RNA) where: Base-Base interactions energy: -25.165 where: short stacking energy: -18.121 Base-Backbone interact. energy: -0.691 local terms energy: -73.764944 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: 0.415 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: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -391.969872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.969872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.969872 (E_RNA) where: Base-Base interactions energy: -262.169 where: short stacking energy: -119.009 Base-Backbone interact. energy: -2.587 local terms energy: -127.213373 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.408 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -377.620425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.620425 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.040 local terms energy: -113.918422 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -31.201 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -375.061512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.061512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.061512 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -120.589 Base-Backbone interact. energy: 0.310 local terms energy: -121.120318 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -16.603 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -374.057573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057573 (E_RNA) where: Base-Base interactions energy: -253.213 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.589 local terms energy: -120.255990 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -336.074233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.074233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074233 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -99.948 Base-Backbone interact. energy: -0.239 local terms energy: -98.380249 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -29.699 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -239.895075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.895075 (E_RNA) where: Base-Base interactions energy: -157.679 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.088 local terms energy: -82.128323 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -8.915 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -303.240263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240263 (E_RNA) where: Base-Base interactions energy: -205.333 where: short stacking energy: -78.955 Base-Backbone interact. energy: 2.425 local terms energy: -100.332475 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -148.574397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.574397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.574397 (E_RNA) where: Base-Base interactions energy: -65.632 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.410 local terms energy: -82.532191 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -102.403673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.403673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.403673 (E_RNA) where: Base-Base interactions energy: -36.380 where: short stacking energy: -21.307 Base-Backbone interact. energy: 0.713 local terms energy: -66.736801 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: 1.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -111.707471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.707471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.707471 (E_RNA) where: Base-Base interactions energy: -40.017 where: short stacking energy: -40.017 Base-Backbone interact. energy: -0.417 local terms energy: -71.273551 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -10.237 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -378.910803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.910803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.910803 (E_RNA) where: Base-Base interactions energy: -258.653 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.010 local terms energy: -120.247664 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -31.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -392.978073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978073 (E_RNA) where: Base-Base interactions energy: -264.721 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.003 local terms energy: -128.254171 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -375.242278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.242278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.242278 (E_RNA) where: Base-Base interactions energy: -261.797 where: short stacking energy: -115.462 Base-Backbone interact. energy: -0.006 local terms energy: -113.439445 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -375.672439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.672439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.672439 (E_RNA) where: Base-Base interactions energy: -253.010 where: short stacking energy: -121.999 Base-Backbone interact. energy: -0.216 local terms energy: -122.446761 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -18.796 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: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -327.712527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.712527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.712527 (E_RNA) where: Base-Base interactions energy: -215.051 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.639 local terms energy: -112.022186 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -17.713 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -228.539378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.539378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.539378 (E_RNA) where: Base-Base interactions energy: -136.047 where: short stacking energy: -62.238 Base-Backbone interact. energy: 0.460 local terms energy: -92.952007 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -15.930 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: 376 Temperature: 1.200000 Total energy: -310.022631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.022631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.022631 (E_RNA) where: Base-Base interactions energy: -210.787 where: short stacking energy: -87.684 Base-Backbone interact. energy: -0.041 local terms energy: -99.194461 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -126.363629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.363629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.363629 (E_RNA) where: Base-Base interactions energy: -42.059 where: short stacking energy: -36.414 Base-Backbone interact. energy: 0.033 local terms energy: -84.338033 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -119.740065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.740065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.740065 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -40.869 Base-Backbone interact. energy: -0.407 local terms energy: -75.404430 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -102.511746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.511746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.511746 (E_RNA) where: Base-Base interactions energy: -43.498 where: short stacking energy: -38.724 Base-Backbone interact. energy: 5.124 local terms energy: -64.138215 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -394.906408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.906408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906408 (E_RNA) where: Base-Base interactions energy: -273.347 where: short stacking energy: -124.627 Base-Backbone interact. energy: -0.003 local terms energy: -121.556910 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -16.471 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -382.939241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939241 (E_RNA) where: Base-Base interactions energy: -259.963 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.160 local terms energy: -122.816484 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -377.448709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.448709 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.022 local terms energy: -124.464667 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -17.794 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -377.313968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.313968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.313968 (E_RNA) where: Base-Base interactions energy: -255.419 where: short stacking energy: -110.639 Base-Backbone interact. energy: -0.056 local terms energy: -121.838530 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -19.414 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -319.759907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.759907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.759907 (E_RNA) where: Base-Base interactions energy: -211.116 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.751 local terms energy: -107.892566 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -13.668 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: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -314.612456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.612456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.612456 (E_RNA) where: Base-Base interactions energy: -217.677 where: short stacking energy: -91.634 Base-Backbone interact. energy: -0.872 local terms energy: -96.063984 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -233.980719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.980719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980719 (E_RNA) where: Base-Base interactions energy: -145.552 where: short stacking energy: -53.095 Base-Backbone interact. energy: -1.398 local terms energy: -87.031115 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -123.455525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.455525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.455525 (E_RNA) where: Base-Base interactions energy: -45.929 where: short stacking energy: -45.929 Base-Backbone interact. energy: -0.156 local terms energy: -77.371010 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -113.946069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946069 (E_RNA) where: Base-Base interactions energy: -50.376 where: short stacking energy: -35.771 Base-Backbone interact. energy: 1.785 local terms energy: -65.354757 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: 0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -118.542130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.542130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.542130 (E_RNA) where: Base-Base interactions energy: -56.809 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.067 local terms energy: -61.665787 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: 1.994 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: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -400.498162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.498162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.498162 (E_RNA) where: Base-Base interactions energy: -269.204 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.027 local terms energy: -131.267435 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -382.104963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.104963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.104963 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -125.855 Base-Backbone interact. energy: -0.047 local terms energy: -112.253487 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -34.214 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: 378 Temperature: 1.000000 Total energy: -372.994201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.994201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.994201 (E_RNA) where: Base-Base interactions energy: -254.353 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.367 local terms energy: -118.274126 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -354.634769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.634769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.634769 (E_RNA) where: Base-Base interactions energy: -243.248 where: short stacking energy: -101.233 Base-Backbone interact. energy: -0.377 local terms energy: -111.010130 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -334.940005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.940005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.940005 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -85.969 Base-Backbone interact. energy: -0.003 local terms energy: -118.919859 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -17.366 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -311.315580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.315580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.315580 (E_RNA) where: Base-Base interactions energy: -213.388 where: short stacking energy: -87.640 Base-Backbone interact. energy: -0.099 local terms energy: -97.828448 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -22.976 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -129.314389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.314389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.314389 (E_RNA) where: Base-Base interactions energy: -55.416 where: short stacking energy: -50.480 Base-Backbone interact. energy: -0.751 local terms energy: -73.147545 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -7.298 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -249.414513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.414513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.414513 (E_RNA) where: Base-Base interactions energy: -152.319 where: short stacking energy: -66.541 Base-Backbone interact. energy: -0.030 local terms energy: -97.064906 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -17.208 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: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -124.150846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.150846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.150846 (E_RNA) where: Base-Base interactions energy: -57.147 where: short stacking energy: -37.599 Base-Backbone interact. energy: -1.230 local terms energy: -65.773011 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -104.935472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.935472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.935472 (E_RNA) where: Base-Base interactions energy: -34.344 where: short stacking energy: -33.627 Base-Backbone interact. energy: -1.618 local terms energy: -68.973422 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -3.037 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: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -402.885589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.885589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.885589 (E_RNA) where: Base-Base interactions energy: -271.628 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.183 local terms energy: -131.075105 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -392.999148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.999148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.999148 (E_RNA) where: Base-Base interactions energy: -274.700 where: short stacking energy: -120.901 Base-Backbone interact. energy: -0.001 local terms energy: -118.298333 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -369.200712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.200712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.200712 (E_RNA) where: Base-Base interactions energy: -251.792 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.418 local terms energy: -116.990648 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -30.737 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: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -354.101101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.101101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.101101 (E_RNA) where: Base-Base interactions energy: -240.724 where: short stacking energy: -96.370 Base-Backbone interact. energy: -0.093 local terms energy: -113.284673 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -366.751942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.751942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.751942 (E_RNA) where: Base-Base interactions energy: -246.170 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.391 local terms energy: -120.191256 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -33.099 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: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -330.350927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.350927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.350927 (E_RNA) where: Base-Base interactions energy: -230.951 where: short stacking energy: -93.814 Base-Backbone interact. energy: -0.281 local terms energy: -99.118305 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -125.700257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.700257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700257 (E_RNA) where: Base-Base interactions energy: -48.719 where: short stacking energy: -46.462 Base-Backbone interact. energy: -0.265 local terms energy: -76.716867 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -235.476992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.476992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.476992 (E_RNA) where: Base-Base interactions energy: -154.926 where: short stacking energy: -77.717 Base-Backbone interact. energy: 0.078 local terms energy: -80.628657 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -107.894681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.894681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.894681 (E_RNA) where: Base-Base interactions energy: -32.692 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.992 local terms energy: -74.210394 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -16.017 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: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -105.923954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923954 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.658 local terms energy: -63.706797 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -3.223 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -394.815010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.815010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815010 (E_RNA) where: Base-Base interactions energy: -271.681 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.039 local terms energy: -123.095029 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -386.202871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.202871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.202871 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.207 local terms energy: -123.145298 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -381.101572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.101572 (E_RNA) where: Base-Base interactions energy: -265.766 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.078 local terms energy: -115.258310 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -358.711074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.711074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.711074 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -89.970 Base-Backbone interact. energy: 0.398 local terms energy: -113.458804 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -30.074 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: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -364.698564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.698564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.698564 (E_RNA) where: Base-Base interactions energy: -239.141 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.084 local terms energy: -125.473115 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.762 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: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -311.581368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581368 (E_RNA) where: Base-Base interactions energy: -215.326 where: short stacking energy: -97.418 Base-Backbone interact. energy: -0.475 local terms energy: -95.780580 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -249.061522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.061522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.061522 (E_RNA) where: Base-Base interactions energy: -160.169 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.039 local terms energy: -88.853790 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -13.550 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: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -116.668742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.668742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.668742 (E_RNA) where: Base-Base interactions energy: -40.492 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.110 local terms energy: -76.066253 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -122.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.925009 (E_RNA) where: Base-Base interactions energy: -41.588 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.280 local terms energy: -81.057167 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -115.336492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.336492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.336492 (E_RNA) where: Base-Base interactions energy: -47.893 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.396 local terms energy: -67.047567 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -9.165 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -386.383592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.383592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.383592 (E_RNA) where: Base-Base interactions energy: -259.238 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.427 local terms energy: -126.718690 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.842 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -381.435979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.435979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435979 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.049 local terms energy: -128.580834 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -365.230008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.230008 (E_RNA) where: Base-Base interactions energy: -250.825 where: short stacking energy: -111.918 Base-Backbone interact. energy: -0.490 local terms energy: -113.915017 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -374.571544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.571544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.571544 (E_RNA) where: Base-Base interactions energy: -256.724 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.002 local terms energy: -117.845240 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -345.449454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.449454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.449454 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.659 local terms energy: -117.565495 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -320.598250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.598250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.598250 (E_RNA) where: Base-Base interactions energy: -212.153 where: short stacking energy: -88.955 Base-Backbone interact. energy: -0.124 local terms energy: -108.320778 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -25.364 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -276.340114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.340114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.340114 (E_RNA) where: Base-Base interactions energy: -193.605 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.615 local terms energy: -82.119866 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -120.395210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.395210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.395210 (E_RNA) where: Base-Base interactions energy: -45.433 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.095 local terms energy: -74.867775 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -15.134 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -113.940330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.940330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.940330 (E_RNA) where: Base-Base interactions energy: -30.811 where: short stacking energy: -22.879 Base-Backbone interact. energy: -0.126 local terms energy: -83.003462 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -3.356 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -107.831472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.831472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.831472 (E_RNA) where: Base-Base interactions energy: -42.565 where: short stacking energy: -37.011 Base-Backbone interact. energy: 0.903 local terms energy: -66.169448 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -403.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.530725 (E_RNA) where: Base-Base interactions energy: -274.440 where: short stacking energy: -124.997 Base-Backbone interact. energy: -0.187 local terms energy: -128.903365 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -389.590725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590725 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.127 local terms energy: -122.273322 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -19.375 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: 382 Temperature: 1.000000 Total energy: -371.029890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.029890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.029890 (E_RNA) where: Base-Base interactions energy: -258.177 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.082 local terms energy: -112.770842 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -378.520839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.520839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.520839 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.067 local terms energy: -117.217787 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -32.589 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: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -338.922313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.922313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.922313 (E_RNA) where: Base-Base interactions energy: -242.595 where: short stacking energy: -96.871 Base-Backbone interact. energy: -0.136 local terms energy: -96.190948 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -29.108 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -321.981430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.981430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981430 (E_RNA) where: Base-Base interactions energy: -215.256 where: short stacking energy: -90.913 Base-Backbone interact. energy: -0.106 local terms energy: -106.619509 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -295.093867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.093867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.093867 (E_RNA) where: Base-Base interactions energy: -197.448 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.346 local terms energy: -97.300223 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -137.224718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.224718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.224718 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -52.011 Base-Backbone interact. energy: -0.105 local terms energy: -83.060867 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -105.684286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.684286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.684286 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.603 local terms energy: -63.193530 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: 4.187 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -103.135120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.135120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.135120 (E_RNA) where: Base-Base interactions energy: -44.239 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.125 local terms energy: -58.770803 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -5.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -404.996301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.996301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.996301 (E_RNA) where: Base-Base interactions energy: -277.346 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.872 local terms energy: -126.777624 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -377.663971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.663971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.663971 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.006 local terms energy: -118.373949 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -369.654864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.654864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.654864 (E_RNA) where: Base-Base interactions energy: -248.159 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.661 local terms energy: -120.834510 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -366.050384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.050384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.050384 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -105.219 Base-Backbone interact. energy: -0.525 local terms energy: -122.031566 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -334.725466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.725466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.725466 (E_RNA) where: Base-Base interactions energy: -238.306 where: short stacking energy: -94.904 Base-Backbone interact. energy: -0.161 local terms energy: -96.258337 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -300.798405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.798405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.798405 (E_RNA) where: Base-Base interactions energy: -215.511 where: short stacking energy: -87.960 Base-Backbone interact. energy: -0.181 local terms energy: -85.106407 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -301.076958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.076958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.076958 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -82.345 Base-Backbone interact. energy: 0.069 local terms energy: -100.028125 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -120.839025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.839025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.839025 (E_RNA) where: Base-Base interactions energy: -46.142 where: short stacking energy: -44.647 Base-Backbone interact. energy: -0.192 local terms energy: -74.504921 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -6.247 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -117.437698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.437698 (E_RNA) where: Base-Base interactions energy: -51.849 where: short stacking energy: -39.182 Base-Backbone interact. energy: 0.702 local terms energy: -66.291242 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -113.145584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.145584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.145584 (E_RNA) where: Base-Base interactions energy: -32.159 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.725 local terms energy: -80.261493 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -12.992 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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -393.091159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.091159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.091159 (E_RNA) where: Base-Base interactions energy: -270.796 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.004 local terms energy: -122.290920 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -393.676465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.676465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.676465 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.593 local terms energy: -132.108918 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -375.602223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.602223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602223 (E_RNA) where: Base-Base interactions energy: -257.777 where: short stacking energy: -113.839 Base-Backbone interact. energy: -0.026 local terms energy: -117.799925 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.406 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: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -372.795899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.795899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.795899 (E_RNA) where: Base-Base interactions energy: -252.105 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.716 local terms energy: -119.974822 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -332.661019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.661019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.661019 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.711 local terms energy: -101.912103 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -323.263084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.263084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.263084 (E_RNA) where: Base-Base interactions energy: -222.190 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.157 local terms energy: -100.916980 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -304.479645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.479645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.479645 (E_RNA) where: Base-Base interactions energy: -215.187 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.159 local terms energy: -89.133856 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -19.939 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: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -130.237527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.237527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.237527 (E_RNA) where: Base-Base interactions energy: -55.887 where: short stacking energy: -41.391 Base-Backbone interact. energy: 2.176 local terms energy: -76.526364 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -106.952093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.952093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.952093 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.948 local terms energy: -67.561846 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: 3.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -128.348833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.348833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.348833 (E_RNA) where: Base-Base interactions energy: -71.893 where: short stacking energy: -32.909 Base-Backbone interact. energy: 0.222 local terms energy: -56.677526 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -388.961853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.961853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.961853 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.055 local terms energy: -134.034946 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.243 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -384.599750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.599750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.599750 (E_RNA) where: Base-Base interactions energy: -257.615 where: short stacking energy: -114.391 Base-Backbone interact. energy: -0.327 local terms energy: -126.657661 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -385.328647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.328647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.328647 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -122.853 Base-Backbone interact. energy: -0.237 local terms energy: -122.241186 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -371.961213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.961213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.961213 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.265 local terms energy: -114.543234 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -36.673 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: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -311.998104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.998104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.998104 (E_RNA) where: Base-Base interactions energy: -216.664 where: short stacking energy: -83.792 Base-Backbone interact. energy: -0.146 local terms energy: -95.188212 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -319.097057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.097057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.097057 (E_RNA) where: Base-Base interactions energy: -223.099 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.387 local terms energy: -95.611417 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -329.998439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.998439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.998439 (E_RNA) where: Base-Base interactions energy: -224.063 where: short stacking energy: -91.609 Base-Backbone interact. energy: -0.079 local terms energy: -105.856755 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -125.974563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.974563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.974563 (E_RNA) where: Base-Base interactions energy: -57.168 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.628 local terms energy: -68.179059 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -10.008 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: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -117.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.434618 (E_RNA) where: Base-Base interactions energy: -44.664 where: short stacking energy: -40.452 Base-Backbone interact. energy: -0.357 local terms energy: -72.412940 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -110.245655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.245655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.245655 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -38.487 Base-Backbone interact. energy: -0.274 local terms energy: -62.203151 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -0.845 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -390.945887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.945887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.945887 (E_RNA) where: Base-Base interactions energy: -271.329 where: short stacking energy: -124.664 Base-Backbone interact. energy: -0.014 local terms energy: -119.603154 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -391.354682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354682 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.011 local terms energy: -123.723797 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -18.317 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: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -374.257131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257131 (E_RNA) where: Base-Base interactions energy: -258.360 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.205 local terms energy: -115.691272 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -34.655 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -368.488320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.488320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.488320 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.764 local terms energy: -122.163457 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -335.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.558559 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -95.515 Base-Backbone interact. energy: -0.154 local terms energy: -108.668712 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -27.434 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: 386 Temperature: 1.150000 Total energy: -323.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.420671 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -90.118 Base-Backbone interact. energy: 0.657 local terms energy: -107.150801 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -29.384 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -330.913375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.913375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.913375 (E_RNA) where: Base-Base interactions energy: -225.518 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.225 local terms energy: -105.170250 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -115.259332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.259332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.259332 (E_RNA) where: Base-Base interactions energy: -50.760 where: short stacking energy: -43.082 Base-Backbone interact. energy: -0.418 local terms energy: -64.081315 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -123.117743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.117743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.117743 (E_RNA) where: Base-Base interactions energy: -43.058 where: short stacking energy: -37.710 Base-Backbone interact. energy: -2.271 local terms energy: -77.788929 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -103.059469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.059469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.059469 (E_RNA) where: Base-Base interactions energy: -35.164 where: short stacking energy: -30.876 Base-Backbone interact. energy: -0.284 local terms energy: -67.611478 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -394.756914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.756914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.756914 (E_RNA) where: Base-Base interactions energy: -264.323 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.296 local terms energy: -130.137283 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -392.622708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.622708 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -123.037 Base-Backbone interact. energy: -0.001 local terms energy: -129.013889 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -37.179 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -376.621190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.621190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.621190 (E_RNA) where: Base-Base interactions energy: -262.737 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.004 local terms energy: -113.880495 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -367.253390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.253390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.253390 (E_RNA) where: Base-Base interactions energy: -246.438 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.041 local terms energy: -120.774464 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -326.506337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.506337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.506337 (E_RNA) where: Base-Base interactions energy: -224.916 where: short stacking energy: -91.901 Base-Backbone interact. energy: 0.373 local terms energy: -101.962847 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -320.892271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.892271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.892271 (E_RNA) where: Base-Base interactions energy: -226.325 where: short stacking energy: -91.014 Base-Backbone interact. energy: 0.454 local terms energy: -95.021003 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -24.262 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -301.555158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.555158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.555158 (E_RNA) where: Base-Base interactions energy: -201.238 where: short stacking energy: -79.187 Base-Backbone interact. energy: -0.347 local terms energy: -99.970258 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -22.791 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -134.683385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.683385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.683385 (E_RNA) where: Base-Base interactions energy: -61.406 where: short stacking energy: -36.055 Base-Backbone interact. energy: 1.074 local terms energy: -74.351727 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -113.282177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.282177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282177 (E_RNA) where: Base-Base interactions energy: -38.315 where: short stacking energy: -38.315 Base-Backbone interact. energy: -0.671 local terms energy: -74.295338 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -109.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.680288 (E_RNA) where: Base-Base interactions energy: -47.220 where: short stacking energy: -31.008 Base-Backbone interact. energy: 0.115 local terms energy: -62.575179 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: 4.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -397.269936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.269936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.269936 (E_RNA) where: Base-Base interactions energy: -274.017 where: short stacking energy: -113.671 Base-Backbone interact. energy: -0.376 local terms energy: -122.877138 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -15.657 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -387.514719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514719 (E_RNA) where: Base-Base interactions energy: -258.765 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.098 local terms energy: -128.652305 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -384.182755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.182755 (E_RNA) where: Base-Base interactions energy: -256.440 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.169 local terms energy: -127.574364 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -366.190114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.190114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.190114 (E_RNA) where: Base-Base interactions energy: -258.255 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.066 local terms energy: -107.869648 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -320.433493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.433493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.433493 (E_RNA) where: Base-Base interactions energy: -220.502 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.325 local terms energy: -99.606277 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -328.833447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.833447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.833447 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.275 local terms energy: -107.892712 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -27.728 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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -312.322494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.322494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.322494 (E_RNA) where: Base-Base interactions energy: -204.324 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.337 local terms energy: -107.661556 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -126.295664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.295664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.295664 (E_RNA) where: Base-Base interactions energy: -53.073 where: short stacking energy: -48.627 Base-Backbone interact. energy: 0.058 local terms energy: -73.280731 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -4.667 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: 388 Temperature: 1.300000 Total energy: -122.812873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.812873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.812873 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -42.070 Base-Backbone interact. energy: -0.359 local terms energy: -80.384185 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -14.426 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -101.877841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.877841 (E_RNA) where: Base-Base interactions energy: -35.085 where: short stacking energy: -18.229 Base-Backbone interact. energy: -0.559 local terms energy: -66.233011 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -391.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.870494 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.802 local terms energy: -126.948218 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.829 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: 389 Temperature: 0.950000 Total energy: -388.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.813913 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.021 local terms energy: -121.021266 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -379.231349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.231349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.231349 (E_RNA) where: Base-Base interactions energy: -263.010 where: short stacking energy: -121.719 Base-Backbone interact. energy: -0.063 local terms energy: -116.157900 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -356.211636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.211636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.211636 (E_RNA) where: Base-Base interactions energy: -244.158 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.283 local terms energy: -111.769710 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -34.481 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: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -341.806354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.806354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.806354 (E_RNA) where: Base-Base interactions energy: -231.270 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.255 local terms energy: -110.280783 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -25.099 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -312.417213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.417213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.417213 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.740 local terms energy: -96.448826 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -334.021521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.021521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.021521 (E_RNA) where: Base-Base interactions energy: -216.960 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.847 local terms energy: -116.215259 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.774 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: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -128.945183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.945183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.945183 (E_RNA) where: Base-Base interactions energy: -59.249 where: short stacking energy: -37.198 Base-Backbone interact. energy: -1.300 local terms energy: -68.395679 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -106.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.873699 (E_RNA) where: Base-Base interactions energy: -36.023 where: short stacking energy: -24.379 Base-Backbone interact. energy: -0.442 local terms energy: -70.409519 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: 5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -102.969723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.969723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969723 (E_RNA) where: Base-Base interactions energy: -38.614 where: short stacking energy: -34.028 Base-Backbone interact. energy: 1.483 local terms energy: -65.838968 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: 2.154 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -388.825380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.825380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.825380 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.199 local terms energy: -122.641690 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -388.906130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.906130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.906130 (E_RNA) where: Base-Base interactions energy: -266.458 where: short stacking energy: -118.977 Base-Backbone interact. energy: -0.291 local terms energy: -122.157708 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -378.537008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.537008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.537008 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.012 local terms energy: -125.728913 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -360.985638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.985638 (E_RNA) where: Base-Base interactions energy: -239.165 where: short stacking energy: -110.529 Base-Backbone interact. energy: -0.017 local terms energy: -121.803639 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -343.177196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.177196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.177196 (E_RNA) where: Base-Base interactions energy: -232.615 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.606 local terms energy: -109.956359 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -326.943128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.943128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943128 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -87.976 Base-Backbone interact. energy: 0.378 local terms energy: -108.093885 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -15.319 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -301.559959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.559959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559959 (E_RNA) where: Base-Base interactions energy: -202.843 where: short stacking energy: -83.048 Base-Backbone interact. energy: 1.409 local terms energy: -100.126673 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -24.709 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: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -116.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.911197 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.358 local terms energy: -79.547390 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -115.234831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.234831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.234831 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -36.407 Base-Backbone interact. energy: -0.226 local terms energy: -74.958145 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -107.280883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.280883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.280883 (E_RNA) where: Base-Base interactions energy: -40.663 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.137 local terms energy: -66.479986 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -383.436433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.436433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.436433 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.043 local terms energy: -120.849901 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -389.949861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.949861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.949861 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.080 local terms energy: -125.261619 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.440 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -378.373274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.373274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.373274 (E_RNA) where: Base-Base interactions energy: -265.940 where: short stacking energy: -122.189 Base-Backbone interact. energy: -1.108 local terms energy: -111.325469 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -381.536068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.536068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.536068 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -110.481 Base-Backbone interact. energy: -0.199 local terms energy: -129.086939 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -335.137528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.137528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.137528 (E_RNA) where: Base-Base interactions energy: -231.193 where: short stacking energy: -87.142 Base-Backbone interact. energy: 0.240 local terms energy: -104.183831 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -321.942315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942315 (E_RNA) where: Base-Base interactions energy: -219.639 where: short stacking energy: -84.997 Base-Backbone interact. energy: -0.813 local terms energy: -101.490572 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -15.082 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: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -303.326315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.326315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.326315 (E_RNA) where: Base-Base interactions energy: -201.868 where: short stacking energy: -93.204 Base-Backbone interact. energy: 0.623 local terms energy: -102.081047 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -126.197518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.197518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.197518 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -39.602 Base-Backbone interact. energy: -1.001 local terms energy: -81.336052 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -115.668387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.668387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.668387 (E_RNA) where: Base-Base interactions energy: -42.083 where: short stacking energy: -26.573 Base-Backbone interact. energy: -0.637 local terms energy: -72.948717 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 1.845 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: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -104.834056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.834056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834056 (E_RNA) where: Base-Base interactions energy: -38.590 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.278 local terms energy: -65.966268 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: 3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -406.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.034865 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -117.780 Base-Backbone interact. energy: 0.403 local terms energy: -131.455683 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -383.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.599011 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -115.903 Base-Backbone interact. energy: -2.272 local terms energy: -121.944778 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -33.665 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -387.055875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055875 (E_RNA) where: Base-Base interactions energy: -261.867 where: short stacking energy: -122.736 Base-Backbone interact. energy: -0.137 local terms energy: -125.052219 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -369.992738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.992738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.992738 (E_RNA) where: Base-Base interactions energy: -251.204 where: short stacking energy: -114.667 Base-Backbone interact. energy: -1.453 local terms energy: -117.336055 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -325.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812250 (E_RNA) where: Base-Base interactions energy: -227.851 where: short stacking energy: -78.256 Base-Backbone interact. energy: -0.140 local terms energy: -97.820743 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -332.020017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.020017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.020017 (E_RNA) where: Base-Base interactions energy: -223.824 where: short stacking energy: -100.447 Base-Backbone interact. energy: -0.004 local terms energy: -108.192088 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -304.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.119028 (E_RNA) where: Base-Base interactions energy: -212.166 where: short stacking energy: -88.145 Base-Backbone interact. energy: -1.040 local terms energy: -90.913159 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -27.100 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: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -117.639947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.639947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.639947 (E_RNA) where: Base-Base interactions energy: -31.784 where: short stacking energy: -31.784 Base-Backbone interact. energy: -0.476 local terms energy: -85.379303 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -133.769307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.769307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.769307 (E_RNA) where: Base-Base interactions energy: -61.731 where: short stacking energy: -38.899 Base-Backbone interact. energy: -1.113 local terms energy: -70.924829 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -3.681 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -113.451605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.451605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.451605 (E_RNA) where: Base-Base interactions energy: -45.494 where: short stacking energy: -34.290 Base-Backbone interact. energy: -0.331 local terms energy: -67.626243 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -391.304982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.304982 (E_RNA) where: Base-Base interactions energy: -270.276 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.004 local terms energy: -121.025292 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -35.985 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -388.263106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263106 (E_RNA) where: Base-Base interactions energy: -267.411 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.289 local terms energy: -120.563100 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -14.265 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: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -372.575590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.575590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575590 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.012 local terms energy: -120.123000 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -19.116 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -369.249720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.249720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.249720 (E_RNA) where: Base-Base interactions energy: -246.813 where: short stacking energy: -116.376 Base-Backbone interact. energy: 0.065 local terms energy: -122.500914 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -14.419 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: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -326.396619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.396619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.396619 (E_RNA) where: Base-Base interactions energy: -219.837 where: short stacking energy: -86.851 Base-Backbone interact. energy: -0.685 local terms energy: -105.874217 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -27.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -329.550544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.550544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.550544 (E_RNA) where: Base-Base interactions energy: -218.376 where: short stacking energy: -86.701 Base-Backbone interact. energy: -0.182 local terms energy: -110.991893 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -305.519756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.519756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.519756 (E_RNA) where: Base-Base interactions energy: -215.522 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.474 local terms energy: -89.523583 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -114.654822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.654822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.654822 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -38.814 Base-Backbone interact. energy: 1.181 local terms energy: -77.022208 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -114.777247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.777247 (E_RNA) where: Base-Base interactions energy: -44.899 where: short stacking energy: -25.395 Base-Backbone interact. energy: -0.888 local terms energy: -68.989266 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -8.164 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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -112.557488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.557488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.557488 (E_RNA) where: Base-Base interactions energy: -42.070 where: short stacking energy: -40.551 Base-Backbone interact. energy: 1.571 local terms energy: -72.058104 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -9.636 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -389.298311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.298311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.298311 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.022 local terms energy: -121.345427 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -386.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.040230 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.320 local terms energy: -123.573007 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -34.291 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: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -375.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.643856 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.725 local terms energy: -109.190720 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -364.767031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.767031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.767031 (E_RNA) where: Base-Base interactions energy: -236.876 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.049 local terms energy: -127.841725 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -334.591618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.591618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.591618 (E_RNA) where: Base-Base interactions energy: -223.074 where: short stacking energy: -100.642 Base-Backbone interact. energy: -0.713 local terms energy: -110.804816 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -326.639419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.639419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.639419 (E_RNA) where: Base-Base interactions energy: -222.936 where: short stacking energy: -96.424 Base-Backbone interact. energy: -0.054 local terms energy: -103.649670 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -304.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.459111 (E_RNA) where: Base-Base interactions energy: -206.018 where: short stacking energy: -80.547 Base-Backbone interact. energy: -0.258 local terms energy: -98.182587 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -22.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -122.558054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.558054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.558054 (E_RNA) where: Base-Base interactions energy: -49.583 where: short stacking energy: -37.536 Base-Backbone interact. energy: -1.459 local terms energy: -71.516562 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.435 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: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -117.064168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064168 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -36.283 Base-Backbone interact. energy: -0.962 local terms energy: -69.429614 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.630 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: 394 Temperature: 1.350000 Total energy: -110.058392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.058392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058392 (E_RNA) where: Base-Base interactions energy: -36.873 where: short stacking energy: -38.222 Base-Backbone interact. energy: -0.421 local terms energy: -72.764675 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -399.200055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.200055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.200055 (E_RNA) where: Base-Base interactions energy: -275.264 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.741 local terms energy: -123.194970 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.832 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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -395.046652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.046652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.046652 (E_RNA) where: Base-Base interactions energy: -266.735 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.237 local terms energy: -128.074223 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -384.477876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.477876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477876 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -114.782 Base-Backbone interact. energy: 0.326 local terms energy: -125.509889 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -34.588 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -368.308564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.308564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.308564 (E_RNA) where: Base-Base interactions energy: -255.822 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.223 local terms energy: -112.263843 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -337.350149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.350149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.350149 (E_RNA) where: Base-Base interactions energy: -232.276 where: short stacking energy: -95.621 Base-Backbone interact. energy: 0.325 local terms energy: -105.399046 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -322.690228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.690228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.690228 (E_RNA) where: Base-Base interactions energy: -209.029 where: short stacking energy: -91.432 Base-Backbone interact. energy: -0.428 local terms energy: -113.232871 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -310.089940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.089940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.089940 (E_RNA) where: Base-Base interactions energy: -215.656 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.662 local terms energy: -93.771778 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -25.375 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: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -132.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.408927 (E_RNA) where: Base-Base interactions energy: -60.333 where: short stacking energy: -45.044 Base-Backbone interact. energy: 0.224 local terms energy: -72.299310 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -12.945 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: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -112.123179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.123179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.123179 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -39.884 Base-Backbone interact. energy: 0.466 local terms energy: -72.705391 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -9.539 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: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -111.910699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.910699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.910699 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -33.307 Base-Backbone interact. energy: -0.924 local terms energy: -68.199431 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -0.600 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -395.034791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.034791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.034791 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -118.257 Base-Backbone interact. energy: 0.101 local terms energy: -134.913107 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -394.301933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.301933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.301933 (E_RNA) where: Base-Base interactions energy: -267.624 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.008 local terms energy: -126.669486 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.491 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -375.851585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.851585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.851585 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -114.555 Base-Backbone interact. energy: -0.143 local terms energy: -115.305449 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -376.876771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.876771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.876771 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.821 local terms energy: -114.136203 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.174 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: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -326.951214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.951214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.951214 (E_RNA) where: Base-Base interactions energy: -224.137 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.033 local terms energy: -102.780549 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -314.745131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.745131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.745131 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -100.896 Base-Backbone interact. energy: -0.258 local terms energy: -100.366891 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -301.830065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.830065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.830065 (E_RNA) where: Base-Base interactions energy: -199.825 where: short stacking energy: -81.936 Base-Backbone interact. energy: 1.326 local terms energy: -103.330813 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -23.716 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: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -118.231373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231373 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -39.336 Base-Backbone interact. energy: -0.299 local terms energy: -75.608506 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -114.224837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.224837 (E_RNA) where: Base-Base interactions energy: -39.461 where: short stacking energy: -35.398 Base-Backbone interact. energy: -0.143 local terms energy: -74.620723 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -117.169905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.169905 (E_RNA) where: Base-Base interactions energy: -39.008 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.425 local terms energy: -77.736743 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -388.730720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.730720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.730720 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.048 local terms energy: -127.419789 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -385.706133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.706133 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.017 local terms energy: -121.449548 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -370.689640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.689640 (E_RNA) where: Base-Base interactions energy: -256.051 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.616 local terms energy: -114.022949 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -375.350400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.350400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.350400 (E_RNA) where: Base-Base interactions energy: -263.007 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.042 local terms energy: -112.301652 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -17.492 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -316.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.544108 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.143 local terms energy: -105.245967 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -313.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.922260 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -89.558 Base-Backbone interact. energy: 0.400 local terms energy: -97.171727 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -306.202004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.202004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.202004 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -84.349 Base-Backbone interact. energy: -0.647 local terms energy: -102.328257 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -123.311205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.311205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.311205 (E_RNA) where: Base-Base interactions energy: -54.820 where: short stacking energy: -35.487 Base-Backbone interact. energy: -0.303 local terms energy: -68.188571 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: 2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -121.598410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.598410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.598410 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -49.410 Base-Backbone interact. energy: 0.105 local terms energy: -61.903093 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -8.643 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -115.419842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.419842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.419842 (E_RNA) where: Base-Base interactions energy: -55.707 where: short stacking energy: -34.022 Base-Backbone interact. energy: -1.561 local terms energy: -58.151503 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -396.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.230058 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -123.296 Base-Backbone interact. energy: 1.357 local terms energy: -130.091305 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.207 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: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -390.376797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376797 (E_RNA) where: Base-Base interactions energy: -267.980 where: short stacking energy: -125.241 Base-Backbone interact. energy: -0.025 local terms energy: -122.372251 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -381.781476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.781476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.781476 (E_RNA) where: Base-Base interactions energy: -249.454 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.534 local terms energy: -131.793380 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.605 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -367.276519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.276519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.276519 (E_RNA) where: Base-Base interactions energy: -253.076 where: short stacking energy: -102.851 Base-Backbone interact. energy: -0.083 local terms energy: -114.116586 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -15.227 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -318.196847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.196847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.196847 (E_RNA) where: Base-Base interactions energy: -211.987 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.443 local terms energy: -105.766467 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -315.821955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.821955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.821955 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -90.952 Base-Backbone interact. energy: -0.600 local terms energy: -113.963935 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -292.075128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.075128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.075128 (E_RNA) where: Base-Base interactions energy: -199.657 where: short stacking energy: -76.396 Base-Backbone interact. energy: -0.889 local terms energy: -91.529879 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -19.571 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: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -126.627711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.627711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.627711 (E_RNA) where: Base-Base interactions energy: -43.969 where: short stacking energy: -39.094 Base-Backbone interact. energy: 0.512 local terms energy: -83.171134 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -8.562 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: 398 Temperature: 1.300000 Total energy: -128.902512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.902512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.902512 (E_RNA) where: Base-Base interactions energy: -67.249 where: short stacking energy: -46.522 Base-Backbone interact. energy: -0.805 local terms energy: -60.848995 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -114.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.720153 (E_RNA) where: Base-Base interactions energy: -43.399 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.169 local terms energy: -71.152249 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: 2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -389.200815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.200815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.200815 (E_RNA) where: Base-Base interactions energy: -259.493 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.490 local terms energy: -129.218398 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -389.443929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.443929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.443929 (E_RNA) where: Base-Base interactions energy: -264.286 where: short stacking energy: -123.887 Base-Backbone interact. energy: -0.293 local terms energy: -124.865802 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -374.197615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.197615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.197615 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.003 local terms energy: -114.325360 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -307.430999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.430999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.430999 (E_RNA) where: Base-Base interactions energy: -211.165 where: short stacking energy: -94.595 Base-Backbone interact. energy: -0.727 local terms energy: -95.539327 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -20.680 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: 399 Temperature: 1.100000 Total energy: -356.061704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.061704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.061704 (E_RNA) where: Base-Base interactions energy: -242.927 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.011 local terms energy: -113.123431 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -308.074768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.074768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.074768 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -81.228 Base-Backbone interact. energy: -0.052 local terms energy: -99.249416 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -307.314583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.314583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.314583 (E_RNA) where: Base-Base interactions energy: -205.489 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.288 local terms energy: -101.537064 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -24.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -136.223718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.223718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.223718 (E_RNA) where: Base-Base interactions energy: -55.395 where: short stacking energy: -50.597 Base-Backbone interact. energy: 0.164 local terms energy: -80.992908 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -12.182 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: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -139.732361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.732361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.732361 (E_RNA) where: Base-Base interactions energy: -65.176 where: short stacking energy: -51.358 Base-Backbone interact. energy: -0.113 local terms energy: -74.443426 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -119.904551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.904551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.904551 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -38.047 Base-Backbone interact. energy: 0.227 local terms energy: -69.981728 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -4.282 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: 400 Temperature: 0.900000 Total energy: -390.161498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.161498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.161498 (E_RNA) where: Base-Base interactions energy: -265.915 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.526 local terms energy: -123.720635 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -36.094 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -385.266249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.266249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.266249 (E_RNA) where: Base-Base interactions energy: -254.358 where: short stacking energy: -113.367 Base-Backbone interact. energy: -2.110 local terms energy: -128.798451 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.595 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: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -370.136346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136346 (E_RNA) where: Base-Base interactions energy: -255.624 where: short stacking energy: -116.139 Base-Backbone interact. energy: -0.040 local terms energy: -114.472360 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -34.068 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -316.928641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928641 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -86.000 Base-Backbone interact. energy: -3.028 local terms energy: -99.259167 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -353.626697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.626697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.626697 (E_RNA) where: Base-Base interactions energy: -238.111 where: short stacking energy: -101.310 Base-Backbone interact. energy: -0.041 local terms energy: -115.474954 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -14.309 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -321.860471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.860471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.860471 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -84.140 Base-Backbone interact. energy: -0.503 local terms energy: -98.874059 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -19.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -295.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.959526 (E_RNA) where: Base-Base interactions energy: -195.477 where: short stacking energy: -72.532 Base-Backbone interact. energy: -0.578 local terms energy: -99.904601 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -23.951 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -119.450058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.450058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.450058 (E_RNA) where: Base-Base interactions energy: -50.611 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.071 local terms energy: -68.768194 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -3.687 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: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -145.607284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.607284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.607284 (E_RNA) where: Base-Base interactions energy: -69.724 where: short stacking energy: -41.594 Base-Backbone interact. energy: -0.859 local terms energy: -75.023608 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -5.911 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: 400 Temperature: 1.350000 Total energy: -108.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.022964 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.523 local terms energy: -58.604727 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: 2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -394.254656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.254656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.254656 (E_RNA) where: Base-Base interactions energy: -265.398 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.624 local terms energy: -128.233176 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -379.683867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.683867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.683867 (E_RNA) where: Base-Base interactions energy: -254.673 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.570 local terms energy: -124.441042 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -379.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.311049 (E_RNA) where: Base-Base interactions energy: -261.008 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.004 local terms energy: -118.298264 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -338.822825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.822825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.822825 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -94.088 Base-Backbone interact. energy: -0.716 local terms energy: -99.404554 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -353.445442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.445442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.445442 (E_RNA) where: Base-Base interactions energy: -236.407 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.449 local terms energy: -116.589895 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -315.752531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.752531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.752531 (E_RNA) where: Base-Base interactions energy: -213.442 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.584 local terms energy: -101.726788 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -331.767899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.767899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.767899 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.004 local terms energy: -100.737481 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -138.619410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.619410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.619410 (E_RNA) where: Base-Base interactions energy: -58.024 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.320 local terms energy: -80.275007 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -14.191 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: 401 Temperature: 1.300000 Total energy: -115.189394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.189394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.189394 (E_RNA) where: Base-Base interactions energy: -51.668 where: short stacking energy: -38.989 Base-Backbone interact. energy: -0.377 local terms energy: -63.144402 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -101.050653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.050653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.050653 (E_RNA) where: Base-Base interactions energy: -35.963 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.695 local terms energy: -64.392612 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -400.074727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.074727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.074727 (E_RNA) where: Base-Base interactions energy: -271.748 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.328 local terms energy: -127.998901 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.194 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: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -388.428486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.428486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.428486 (E_RNA) where: Base-Base interactions energy: -261.361 where: short stacking energy: -122.127 Base-Backbone interact. energy: -0.063 local terms energy: -127.004173 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -375.305878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305878 (E_RNA) where: Base-Base interactions energy: -257.328 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.483 local terms energy: -117.494993 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -334.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034654 (E_RNA) where: Base-Base interactions energy: -234.392 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.717 local terms energy: -98.925113 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -364.701557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.701557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.701557 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.575 local terms energy: -115.165933 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -32.434 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: 402 Temperature: 1.150000 Total energy: -303.359468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359468 (E_RNA) where: Base-Base interactions energy: -213.623 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.432 local terms energy: -89.304731 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -12.336 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -319.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012723 (E_RNA) where: Base-Base interactions energy: -213.339 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.167 local terms energy: -105.506463 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -142.892429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.892429 (E_RNA) where: Base-Base interactions energy: -71.755 where: short stacking energy: -51.369 Base-Backbone interact. energy: -0.390 local terms energy: -70.747263 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -110.895951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.895951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.895951 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -38.451 Base-Backbone interact. energy: -0.504 local terms energy: -63.169069 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: 2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -105.935152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.935152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.935152 (E_RNA) where: Base-Base interactions energy: -30.488 where: short stacking energy: -30.396 Base-Backbone interact. energy: 0.459 local terms energy: -75.906480 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -389.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.742732 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -115.890 Base-Backbone interact. energy: -0.011 local terms energy: -129.958748 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -384.832894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.832894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.832894 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -121.086 Base-Backbone interact. energy: -0.003 local terms energy: -120.473752 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -39.697 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -383.958554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958554 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -121.798 Base-Backbone interact. energy: -0.008 local terms energy: -124.949659 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -371.087959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.087959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.087959 (E_RNA) where: Base-Base interactions energy: -253.038 where: short stacking energy: -114.154 Base-Backbone interact. energy: -0.590 local terms energy: -117.459739 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -32.052 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: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -335.576132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.576132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.576132 (E_RNA) where: Base-Base interactions energy: -224.746 where: short stacking energy: -83.030 Base-Backbone interact. energy: -0.141 local terms energy: -110.689287 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.264 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -316.868414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.868414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.868414 (E_RNA) where: Base-Base interactions energy: -221.837 where: short stacking energy: -91.770 Base-Backbone interact. energy: -0.028 local terms energy: -95.004026 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -25.344 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: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -311.894230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.894230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.894230 (E_RNA) where: Base-Base interactions energy: -208.640 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.151 local terms energy: -103.103329 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -134.363127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.363127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.363127 (E_RNA) where: Base-Base interactions energy: -49.362 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.268 local terms energy: -84.733822 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -8.294 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -131.283926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.283926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.283926 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -31.060 Base-Backbone interact. energy: 0.530 local terms energy: -73.076995 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -4.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -102.455793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.455793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455793 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.268 local terms energy: -55.980407 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -5.194 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -391.896781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.896781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.896781 (E_RNA) where: Base-Base interactions energy: -261.309 where: short stacking energy: -117.361 Base-Backbone interact. energy: -0.712 local terms energy: -129.875257 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -387.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.390669 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.006 local terms energy: -121.881880 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -381.038530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.038530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.038530 (E_RNA) where: Base-Base interactions energy: -261.716 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.020 local terms energy: -119.302046 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -385.499850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.499850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.499850 (E_RNA) where: Base-Base interactions energy: -260.849 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.830 local terms energy: -123.820769 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -319.339758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.339758 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.221 local terms energy: -110.293212 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -317.104550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.104550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.104550 (E_RNA) where: Base-Base interactions energy: -222.443 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.025 local terms energy: -94.636601 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -23.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -318.434801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.434801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.434801 (E_RNA) where: Base-Base interactions energy: -210.639 where: short stacking energy: -92.053 Base-Backbone interact. energy: -0.068 local terms energy: -107.727630 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -118.035103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.035103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.035103 (E_RNA) where: Base-Base interactions energy: -43.830 where: short stacking energy: -30.182 Base-Backbone interact. energy: -0.644 local terms energy: -73.561714 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -6.404 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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -109.663259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.663259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.663259 (E_RNA) where: Base-Base interactions energy: -33.381 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.753 local terms energy: -75.529517 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -107.769599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.769599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.769599 (E_RNA) where: Base-Base interactions energy: -35.453 where: short stacking energy: -26.669 Base-Backbone interact. energy: -1.202 local terms energy: -71.114253 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -398.792513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.792513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.792513 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -118.975 Base-Backbone interact. energy: -0.004 local terms energy: -126.215401 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -389.690402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.690402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.690402 (E_RNA) where: Base-Base interactions energy: -268.701 where: short stacking energy: -120.492 Base-Backbone interact. energy: -0.218 local terms energy: -120.771105 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -377.068611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068611 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.034 local terms energy: -126.873449 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -368.510272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.510272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.510272 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -108.640 Base-Backbone interact. energy: -0.694 local terms energy: -111.526595 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -32.999 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -324.082433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.082433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.082433 (E_RNA) where: Base-Base interactions energy: -223.223 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.872 local terms energy: -99.987727 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -23.212 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: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -317.701014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.701014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.701014 (E_RNA) where: Base-Base interactions energy: -205.859 where: short stacking energy: -94.353 Base-Backbone interact. energy: 0.147 local terms energy: -111.988866 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -18.004 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: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -309.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.462416 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.042 local terms energy: -86.939035 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -20.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -113.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.831763 (E_RNA) where: Base-Base interactions energy: -43.737 where: short stacking energy: -41.664 Base-Backbone interact. energy: 0.047 local terms energy: -70.141448 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -114.005844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.005844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.005844 (E_RNA) where: Base-Base interactions energy: -39.802 where: short stacking energy: -20.395 Base-Backbone interact. energy: -2.209 local terms energy: -71.994932 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: 5.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -122.396584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.396584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.396584 (E_RNA) where: Base-Base interactions energy: -54.666 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.551 local terms energy: -67.179912 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -392.217205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.217205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.217205 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.000 local terms energy: -129.956130 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.692 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: 406 Temperature: 0.950000 Total energy: -391.677064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677064 (E_RNA) where: Base-Base interactions energy: -267.906 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.015 local terms energy: -123.756383 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -38.734 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -367.316836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.316836 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -109.979 Base-Backbone interact. energy: -0.841 local terms energy: -118.764061 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -372.907305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.907305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.907305 (E_RNA) where: Base-Base interactions energy: -255.077 where: short stacking energy: -119.238 Base-Backbone interact. energy: -0.053 local terms energy: -117.776842 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -37.336 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: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -335.233778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.233778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.233778 (E_RNA) where: Base-Base interactions energy: -222.350 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.313 local terms energy: -112.570314 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -316.755074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.755074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.755074 (E_RNA) where: Base-Base interactions energy: -215.467 where: short stacking energy: -90.995 Base-Backbone interact. energy: -0.116 local terms energy: -101.171886 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -24.567 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -312.131056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.131056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.131056 (E_RNA) where: Base-Base interactions energy: -214.674 where: short stacking energy: -93.131 Base-Backbone interact. energy: -0.087 local terms energy: -97.369714 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -115.154983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.154983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.154983 (E_RNA) where: Base-Base interactions energy: -36.696 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.976 local terms energy: -77.483285 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -135.333247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.333247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.333247 (E_RNA) where: Base-Base interactions energy: -63.027 where: short stacking energy: -28.286 Base-Backbone interact. energy: 0.409 local terms energy: -72.715987 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -119.325455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.325455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.325455 (E_RNA) where: Base-Base interactions energy: -41.413 where: short stacking energy: -38.592 Base-Backbone interact. energy: -0.307 local terms energy: -77.605886 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -5.866 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: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -387.766165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.766165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.766165 (E_RNA) where: Base-Base interactions energy: -258.247 where: short stacking energy: -116.224 Base-Backbone interact. energy: -0.223 local terms energy: -129.296027 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.297 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: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -382.956179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.956179 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.002 local terms energy: -117.646783 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -34.436 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -378.035400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.035400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.035400 (E_RNA) where: Base-Base interactions energy: -262.446 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.710 local terms energy: -114.879346 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -356.540212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.540212 (E_RNA) where: Base-Base interactions energy: -242.008 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.237 local terms energy: -114.295194 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -333.811068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.811068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.811068 (E_RNA) where: Base-Base interactions energy: -226.994 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.076 local terms energy: -106.740915 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -323.601819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.601819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.601819 (E_RNA) where: Base-Base interactions energy: -218.320 where: short stacking energy: -86.377 Base-Backbone interact. energy: 0.018 local terms energy: -105.299960 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -26.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -318.848064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.848064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.848064 (E_RNA) where: Base-Base interactions energy: -212.036 where: short stacking energy: -92.601 Base-Backbone interact. energy: -0.680 local terms energy: -106.132300 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -25.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -117.297629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.297629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.297629 (E_RNA) where: Base-Base interactions energy: -37.533 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.093 local terms energy: -79.671605 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -111.285135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.285135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.285135 (E_RNA) where: Base-Base interactions energy: -42.914 where: short stacking energy: -42.914 Base-Backbone interact. energy: -0.183 local terms energy: -68.187330 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.682082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.682082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.682082 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -37.772 Base-Backbone interact. energy: 1.199 local terms energy: -63.554728 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: 3.997 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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -394.446992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.446992 (E_RNA) where: Base-Base interactions energy: -266.173 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.036 local terms energy: -128.237402 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -383.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587824 (E_RNA) where: Base-Base interactions energy: -262.048 where: short stacking energy: -116.673 Base-Backbone interact. energy: 0.317 local terms energy: -121.857298 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -377.756154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.756154 (E_RNA) where: Base-Base interactions energy: -258.810 where: short stacking energy: -110.244 Base-Backbone interact. energy: -0.003 local terms energy: -118.943452 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -373.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.771363 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.248 local terms energy: -121.359591 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -342.339424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.339424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.339424 (E_RNA) where: Base-Base interactions energy: -233.819 where: short stacking energy: -91.310 Base-Backbone interact. energy: -0.049 local terms energy: -108.471561 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -325.419035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.419035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.419035 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.090 local terms energy: -102.541635 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -314.567840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.567840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.567840 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -75.825 Base-Backbone interact. energy: -0.349 local terms energy: -105.983150 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -127.078089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.078089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.078089 (E_RNA) where: Base-Base interactions energy: -61.671 where: short stacking energy: -47.572 Base-Backbone interact. energy: -0.020 local terms energy: -65.386660 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: 2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -113.178413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.178413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.178413 (E_RNA) where: Base-Base interactions energy: -52.515 where: short stacking energy: -52.430 Base-Backbone interact. energy: 0.281 local terms energy: -60.943659 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -110.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.466779 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -37.395 Base-Backbone interact. energy: 0.040 local terms energy: -63.954325 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -378.703118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.703118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.703118 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.449 local terms energy: -122.746413 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -16.972 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: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -382.689399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.689399 (E_RNA) where: Base-Base interactions energy: -250.220 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.026 local terms energy: -132.443038 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -19.534 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -380.840901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840901 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.004 local terms energy: -123.504162 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -365.079119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.079119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.079119 (E_RNA) where: Base-Base interactions energy: -244.135 where: short stacking energy: -102.984 Base-Backbone interact. energy: -0.556 local terms energy: -120.388415 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -315.458085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.458085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.458085 (E_RNA) where: Base-Base interactions energy: -205.468 where: short stacking energy: -89.658 Base-Backbone interact. energy: 3.286 local terms energy: -113.275493 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -309.268531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.268531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.268531 (E_RNA) where: Base-Base interactions energy: -215.031 where: short stacking energy: -93.865 Base-Backbone interact. energy: -0.138 local terms energy: -94.099544 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -28.535 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: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -309.398341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.398341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.398341 (E_RNA) where: Base-Base interactions energy: -203.245 where: short stacking energy: -86.779 Base-Backbone interact. energy: -0.319 local terms energy: -105.833946 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -23.389 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -131.966736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.966736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.966736 (E_RNA) where: Base-Base interactions energy: -50.435 where: short stacking energy: -50.478 Base-Backbone interact. energy: -0.210 local terms energy: -81.321634 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -6.799 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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -115.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.825057 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.339 local terms energy: -77.624396 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -8.731 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: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -111.438828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.438828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.438828 (E_RNA) where: Base-Base interactions energy: -54.617 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.244 local terms energy: -56.577776 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -2.396 tors. eta vs tors. theta energy: 1.399 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -388.889588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.889588 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.572 local terms energy: -127.428866 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -388.791516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791516 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.763 local terms energy: -128.607591 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -376.032366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.032366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.032366 (E_RNA) where: Base-Base interactions energy: -257.776 where: short stacking energy: -117.967 Base-Backbone interact. energy: -0.037 local terms energy: -118.219224 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -379.612799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.612799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.612799 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.282 local terms energy: -114.531665 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -330.421447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.421447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.421447 (E_RNA) where: Base-Base interactions energy: -219.942 where: short stacking energy: -94.816 Base-Backbone interact. energy: -0.104 local terms energy: -110.375371 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -302.960576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.960576 (E_RNA) where: Base-Base interactions energy: -205.244 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.338 local terms energy: -97.378625 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -319.937675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.937675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.937675 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -93.370 Base-Backbone interact. energy: -0.129 local terms energy: -101.527697 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -112.837378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.837378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.837378 (E_RNA) where: Base-Base interactions energy: -43.686 where: short stacking energy: -39.216 Base-Backbone interact. energy: -0.166 local terms energy: -68.985225 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -111.841496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.841496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.841496 (E_RNA) where: Base-Base interactions energy: -40.284 where: short stacking energy: -33.379 Base-Backbone interact. energy: -0.271 local terms energy: -71.287144 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -109.493597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.493597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.493597 (E_RNA) where: Base-Base interactions energy: -37.838 where: short stacking energy: -23.800 Base-Backbone interact. energy: 0.923 local terms energy: -72.578937 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: 4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -400.757341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.757341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.757341 (E_RNA) where: Base-Base interactions energy: -270.109 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.066 local terms energy: -130.582134 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -388.101170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101170 (E_RNA) where: Base-Base interactions energy: -263.120 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.488 local terms energy: -124.493752 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -371.535423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.535423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.535423 (E_RNA) where: Base-Base interactions energy: -258.421 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.070 local terms energy: -113.043771 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -384.731971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731971 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.328 local terms energy: -123.023972 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -331.230032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.230032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.230032 (E_RNA) where: Base-Base interactions energy: -232.192 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.022 local terms energy: -99.016201 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -28.410 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -330.769461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.769461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.769461 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -94.278 Base-Backbone interact. energy: -0.144 local terms energy: -102.048761 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -291.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.744859 (E_RNA) where: Base-Base interactions energy: -190.795 where: short stacking energy: -75.867 Base-Backbone interact. energy: -0.140 local terms energy: -100.809676 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -119.359690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.359690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.359690 (E_RNA) where: Base-Base interactions energy: -36.489 where: short stacking energy: -30.078 Base-Backbone interact. energy: -0.223 local terms energy: -82.647065 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -8.583 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -115.140098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.140098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.140098 (E_RNA) where: Base-Base interactions energy: -39.600 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.390 local terms energy: -75.149820 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: 1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -110.909232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.909232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.909232 (E_RNA) where: Base-Base interactions energy: -31.891 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.971 local terms energy: -78.047049 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -397.414225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.414225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.414225 (E_RNA) where: Base-Base interactions energy: -267.780 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.020 local terms energy: -129.614513 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -387.082722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.082722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.082722 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.220 local terms energy: -117.620039 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.331 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: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -384.966538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.966538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.966538 (E_RNA) where: Base-Base interactions energy: -264.257 where: short stacking energy: -116.399 Base-Backbone interact. energy: -1.169 local terms energy: -119.539951 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -373.841633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.841633 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.015 local terms energy: -119.748921 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -332.912262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.912262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.912262 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.113 local terms energy: -101.594775 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -307.782154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.782154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.782154 (E_RNA) where: Base-Base interactions energy: -217.179 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.160 local terms energy: -90.443124 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -28.967 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -289.288747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.288747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.288747 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.108 local terms energy: -102.737974 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -20.776 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -133.574744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.574744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.574744 (E_RNA) where: Base-Base interactions energy: -57.892 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.273 local terms energy: -75.410659 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -121.900766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.900766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.900766 (E_RNA) where: Base-Base interactions energy: -52.456 where: short stacking energy: -33.440 Base-Backbone interact. energy: -0.329 local terms energy: -69.115925 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -99.943363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.943363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.943363 (E_RNA) where: Base-Base interactions energy: -28.621 where: short stacking energy: -24.709 Base-Backbone interact. energy: 2.434 local terms energy: -73.756957 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -3.333 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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -397.278463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.278463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.278463 (E_RNA) where: Base-Base interactions energy: -263.252 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.625 local terms energy: -133.401524 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -17.919 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -386.032946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.032946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.032946 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.469 local terms energy: -124.011430 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -376.361966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361966 (E_RNA) where: Base-Base interactions energy: -254.323 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.386 local terms energy: -121.653050 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -17.577 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: 413 Temperature: 1.050000 Total energy: -343.315270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.315270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.315270 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -99.525 Base-Backbone interact. energy: -0.208 local terms energy: -110.858730 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -28.615 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: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -354.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.885700 (E_RNA) where: Base-Base interactions energy: -246.283 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.887 local terms energy: -107.715716 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -298.117090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.117090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.117090 (E_RNA) where: Base-Base interactions energy: -208.283 where: short stacking energy: -96.076 Base-Backbone interact. energy: 0.561 local terms energy: -90.395047 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -8.652 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: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -281.209037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.209037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.209037 (E_RNA) where: Base-Base interactions energy: -191.107 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.128 local terms energy: -89.973924 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -131.060315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.060315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.060315 (E_RNA) where: Base-Base interactions energy: -55.817 where: short stacking energy: -42.368 Base-Backbone interact. energy: 0.033 local terms energy: -75.276284 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -121.842787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.842787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.842787 (E_RNA) where: Base-Base interactions energy: -58.846 where: short stacking energy: -45.025 Base-Backbone interact. energy: -0.299 local terms energy: -62.697806 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -12.325 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -101.652244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.652244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.652244 (E_RNA) where: Base-Base interactions energy: -26.127 where: short stacking energy: -26.127 Base-Backbone interact. energy: -0.164 local terms energy: -75.360717 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -387.287449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.287449 (E_RNA) where: Base-Base interactions energy: -258.066 where: short stacking energy: -114.338 Base-Backbone interact. energy: -0.002 local terms energy: -129.219540 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -386.071026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.071026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.071026 (E_RNA) where: Base-Base interactions energy: -262.499 where: short stacking energy: -124.334 Base-Backbone interact. energy: -0.371 local terms energy: -123.201607 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -385.106556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.106556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.106556 (E_RNA) where: Base-Base interactions energy: -260.573 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.429 local terms energy: -124.104628 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -336.767942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.767942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.767942 (E_RNA) where: Base-Base interactions energy: -234.495 where: short stacking energy: -95.782 Base-Backbone interact. energy: -1.192 local terms energy: -101.081159 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -25.217 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -355.939088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.939088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.939088 (E_RNA) where: Base-Base interactions energy: -246.446 where: short stacking energy: -113.082 Base-Backbone interact. energy: 0.135 local terms energy: -109.628006 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -322.354792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.354792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.354792 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.084 local terms energy: -97.318038 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -287.049088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.049088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.049088 (E_RNA) where: Base-Base interactions energy: -188.565 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.283 local terms energy: -98.200858 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -133.664868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.664868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.664868 (E_RNA) where: Base-Base interactions energy: -49.099 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.285 local terms energy: -84.281159 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -13.530 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: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -126.005148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.005148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.005148 (E_RNA) where: Base-Base interactions energy: -56.691 where: short stacking energy: -46.105 Base-Backbone interact. energy: 0.159 local terms energy: -69.473060 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -4.707 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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -119.375881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.375881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.375881 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.408 local terms energy: -76.929762 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -6.099 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -378.848442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.848442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848442 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.193 local terms energy: -119.728544 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -390.953857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.953857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.953857 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -117.388 Base-Backbone interact. energy: -1.213 local terms energy: -126.058056 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -376.051524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.051524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.051524 (E_RNA) where: Base-Base interactions energy: -253.929 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.027 local terms energy: -122.095700 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.783 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: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -361.196246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.196246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.196246 (E_RNA) where: Base-Base interactions energy: -236.139 where: short stacking energy: -99.519 Base-Backbone interact. energy: -1.085 local terms energy: -123.972896 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.283 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: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -333.437175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.437175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.437175 (E_RNA) where: Base-Base interactions energy: -222.376 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.202 local terms energy: -110.858622 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -27.691 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: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -263.517177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.517177 (E_RNA) where: Base-Base interactions energy: -166.411 where: short stacking energy: -79.115 Base-Backbone interact. energy: -2.563 local terms energy: -94.543489 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -314.507613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.507613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.507613 (E_RNA) where: Base-Base interactions energy: -212.351 where: short stacking energy: -79.815 Base-Backbone interact. energy: -0.096 local terms energy: -102.060626 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -119.401145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.401145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.401145 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -30.852 Base-Backbone interact. energy: 0.968 local terms energy: -71.494089 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -15.106 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: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -131.132884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.132884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.132884 (E_RNA) where: Base-Base interactions energy: -50.543 where: short stacking energy: -46.616 Base-Backbone interact. energy: -0.516 local terms energy: -80.073966 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -100.336271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.336271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.336271 (E_RNA) where: Base-Base interactions energy: -35.130 where: short stacking energy: -25.011 Base-Backbone interact. energy: -0.475 local terms energy: -64.731300 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -6.650 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -397.820840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.820840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.820840 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -116.419 Base-Backbone interact. energy: -2.348 local terms energy: -134.515210 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -38.002 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -380.843746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.843746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.843746 (E_RNA) where: Base-Base interactions energy: -252.754 where: short stacking energy: -116.165 Base-Backbone interact. energy: -0.701 local terms energy: -127.388495 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -382.030991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.030991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.030991 (E_RNA) where: Base-Base interactions energy: -254.925 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.073 local terms energy: -127.032974 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -365.808515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.808515 (E_RNA) where: Base-Base interactions energy: -242.826 where: short stacking energy: -105.295 Base-Backbone interact. energy: 0.621 local terms energy: -123.603331 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -333.839170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.839170 (E_RNA) where: Base-Base interactions energy: -218.888 where: short stacking energy: -96.089 Base-Backbone interact. energy: -0.262 local terms energy: -114.689825 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.674 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: 416 Temperature: 1.150000 Total energy: -282.660344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.660344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.660344 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.821 local terms energy: -95.348693 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -303.701127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.701127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.701127 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -80.993 Base-Backbone interact. energy: -1.040 local terms energy: -103.641403 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -26.314 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: 416 Temperature: 1.250000 Total energy: -122.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.102596 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -42.920 Base-Backbone interact. energy: -1.348 local terms energy: -75.420138 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -113.907905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.907905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.907905 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.240 local terms energy: -68.272273 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -113.837391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.837391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.837391 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -32.356 Base-Backbone interact. energy: 2.474 local terms energy: -73.097122 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -1.398 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: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -390.950016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.950016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950016 (E_RNA) where: Base-Base interactions energy: -259.126 where: short stacking energy: -124.124 Base-Backbone interact. energy: -0.003 local terms energy: -131.820869 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -382.686757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.686757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.686757 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -118.846 Base-Backbone interact. energy: -0.045 local terms energy: -123.013140 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.098 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: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -361.715984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.715984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.715984 (E_RNA) where: Base-Base interactions energy: -249.057 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.083 local terms energy: -112.576374 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -29.885 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: 417 Temperature: 1.050000 Total energy: -349.126958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.126958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.126958 (E_RNA) where: Base-Base interactions energy: -242.914 where: short stacking energy: -97.884 Base-Backbone interact. energy: -0.026 local terms energy: -106.186872 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -353.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.911918 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -110.047 Base-Backbone interact. energy: -0.254 local terms energy: -101.248500 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -31.342 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -318.097217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.097217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.097217 (E_RNA) where: Base-Base interactions energy: -216.514 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.263 local terms energy: -101.319903 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -313.311124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.311124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.311124 (E_RNA) where: Base-Base interactions energy: -219.434 where: short stacking energy: -95.754 Base-Backbone interact. energy: -0.496 local terms energy: -93.380533 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -119.753867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.753867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.753867 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -32.989 Base-Backbone interact. energy: 1.850 local terms energy: -68.394958 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: 1.939 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -111.350493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.350493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.350493 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -34.410 Base-Backbone interact. energy: 0.037 local terms energy: -65.743862 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: 3.532 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: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -110.699534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.699534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.699534 (E_RNA) where: Base-Base interactions energy: -56.478 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.106 local terms energy: -54.115830 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -3.339 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 0.067 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: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -391.840933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.840933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.840933 (E_RNA) where: Base-Base interactions energy: -269.270 where: short stacking energy: -124.780 Base-Backbone interact. energy: -0.242 local terms energy: -122.328768 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -15.367 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: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -387.366599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.366599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.366599 (E_RNA) where: Base-Base interactions energy: -261.903 where: short stacking energy: -117.452 Base-Backbone interact. energy: -0.663 local terms energy: -124.800553 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -350.264615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.264615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.264615 (E_RNA) where: Base-Base interactions energy: -235.480 where: short stacking energy: -106.241 Base-Backbone interact. energy: 1.019 local terms energy: -115.803545 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -24.480 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: 418 Temperature: 1.050000 Total energy: -364.348492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.348492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.348492 (E_RNA) where: Base-Base interactions energy: -245.789 where: short stacking energy: -111.685 Base-Backbone interact. energy: -1.291 local terms energy: -117.268949 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.976 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: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -360.147638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.147638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.147638 (E_RNA) where: Base-Base interactions energy: -249.479 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.050 local terms energy: -110.618786 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -324.990173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.990173 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -92.638 Base-Backbone interact. energy: -0.620 local terms energy: -105.831051 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -308.198009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.198009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.198009 (E_RNA) where: Base-Base interactions energy: -205.782 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.509 local terms energy: -101.907216 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -122.108636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.108636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.108636 (E_RNA) where: Base-Base interactions energy: -49.139 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.251 local terms energy: -72.719303 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -3.282 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: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -117.744866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.744866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.744866 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -37.641 Base-Backbone interact. energy: -0.357 local terms energy: -79.668251 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -7.692 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -108.619689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.619689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.619689 (E_RNA) where: Base-Base interactions energy: -39.615 where: short stacking energy: -28.962 Base-Backbone interact. energy: -0.553 local terms energy: -68.452215 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: 5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -404.446466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.446466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.446466 (E_RNA) where: Base-Base interactions energy: -282.006 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.025 local terms energy: -122.415203 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -35.728 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -395.312364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312364 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -117.488 Base-Backbone interact. energy: -0.057 local terms energy: -129.232751 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -343.263417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.263417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.263417 (E_RNA) where: Base-Base interactions energy: -223.934 where: short stacking energy: -93.967 Base-Backbone interact. energy: -0.306 local terms energy: -119.023785 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -376.684954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.684954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.684954 (E_RNA) where: Base-Base interactions energy: -252.569 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.028 local terms energy: -124.087546 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -374.377869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.377869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.377869 (E_RNA) where: Base-Base interactions energy: -250.654 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.547 local terms energy: -123.176768 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -298.450169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.450169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.450169 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -78.548 Base-Backbone interact. energy: -0.972 local terms energy: -104.307516 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -331.161213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.161213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.161213 (E_RNA) where: Base-Base interactions energy: -220.269 where: short stacking energy: -84.479 Base-Backbone interact. energy: -0.112 local terms energy: -110.779956 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -25.949 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: 419 Temperature: 1.250000 Total energy: -125.315375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.315375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.315375 (E_RNA) where: Base-Base interactions energy: -53.964 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.265 local terms energy: -71.086816 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -9.600 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: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -118.424517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.424517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.424517 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -41.520 Base-Backbone interact. energy: 3.404 local terms energy: -70.464927 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -136.934558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.934558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.934558 (E_RNA) where: Base-Base interactions energy: -74.999 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.297 local terms energy: -61.638685 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -0.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -393.798078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.798078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.798078 (E_RNA) where: Base-Base interactions energy: -266.117 where: short stacking energy: -128.546 Base-Backbone interact. energy: -0.106 local terms energy: -127.574764 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -381.951084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.951084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.951084 (E_RNA) where: Base-Base interactions energy: -258.878 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.002 local terms energy: -123.070768 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.127 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: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -371.317924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.317924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.317924 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.343 local terms energy: -118.714262 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -33.561 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -343.589106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.589106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.589106 (E_RNA) where: Base-Base interactions energy: -229.714 where: short stacking energy: -101.559 Base-Backbone interact. energy: -0.713 local terms energy: -113.162206 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -33.076 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: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -360.836018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.836018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.836018 (E_RNA) where: Base-Base interactions energy: -245.013 where: short stacking energy: -111.464 Base-Backbone interact. energy: -1.074 local terms energy: -114.748434 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -17.653 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: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -326.505654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.505654 (E_RNA) where: Base-Base interactions energy: -213.130 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.101 local terms energy: -113.275039 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -326.246190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.246190 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -96.392 Base-Backbone interact. energy: -0.003 local terms energy: -107.070761 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -125.190938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.190938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.190938 (E_RNA) where: Base-Base interactions energy: -47.196 where: short stacking energy: -41.259 Base-Backbone interact. energy: -0.160 local terms energy: -77.834520 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.828 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: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -137.324844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.324844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.324844 (E_RNA) where: Base-Base interactions energy: -54.488 where: short stacking energy: -46.952 Base-Backbone interact. energy: -0.301 local terms energy: -82.536238 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -108.606998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.606998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.606998 (E_RNA) where: Base-Base interactions energy: -51.440 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.154 local terms energy: -57.012423 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -396.829214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.829214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.829214 (E_RNA) where: Base-Base interactions energy: -268.992 where: short stacking energy: -122.683 Base-Backbone interact. energy: -0.813 local terms energy: -127.023484 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -38.681 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -395.509732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.509732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.509732 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -123.563 Base-Backbone interact. energy: -0.007 local terms energy: -124.334389 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -386.932239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.932239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.932239 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -121.943 Base-Backbone interact. energy: -0.002 local terms energy: -124.775973 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -38.594 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -376.232700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.232700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232700 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -116.869 Base-Backbone interact. energy: -0.862 local terms energy: -120.266830 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -12.396 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -332.443279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.443279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.443279 (E_RNA) where: Base-Base interactions energy: -220.266 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.046 local terms energy: -112.131369 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -320.866977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.866977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.866977 (E_RNA) where: Base-Base interactions energy: -226.955 where: short stacking energy: -78.519 Base-Backbone interact. energy: -0.519 local terms energy: -93.393334 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -311.787239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.787239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.787239 (E_RNA) where: Base-Base interactions energy: -214.367 where: short stacking energy: -86.583 Base-Backbone interact. energy: 0.059 local terms energy: -97.479591 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -30.897 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: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -114.338143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.338143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.338143 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -27.564 Base-Backbone interact. energy: -0.583 local terms energy: -59.167484 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: 4.780 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -128.356312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.356312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.356312 (E_RNA) where: Base-Base interactions energy: -63.841 where: short stacking energy: -28.426 Base-Backbone interact. energy: 0.069 local terms energy: -64.584427 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -1.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -110.677921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677921 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.188 local terms energy: -61.936710 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -8.583 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -0.165 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: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -383.838767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838767 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.142 local terms energy: -124.504211 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -384.647527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.647527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.647527 (E_RNA) where: Base-Base interactions energy: -256.376 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.681 local terms energy: -127.590301 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -36.424 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -375.373037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.373037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.373037 (E_RNA) where: Base-Base interactions energy: -249.192 where: short stacking energy: -114.415 Base-Backbone interact. energy: -0.137 local terms energy: -126.043797 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -363.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.184112 (E_RNA) where: Base-Base interactions energy: -247.667 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.024 local terms energy: -115.493108 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -18.297 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: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -341.047673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.047673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.047673 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -91.307 Base-Backbone interact. energy: -0.095 local terms energy: -110.859900 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -27.276 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -330.260815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.260815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.260815 (E_RNA) where: Base-Base interactions energy: -225.008 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.056 local terms energy: -105.197205 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -10.321 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -286.720531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.720531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720531 (E_RNA) where: Base-Base interactions energy: -196.560 where: short stacking energy: -74.241 Base-Backbone interact. energy: -0.204 local terms energy: -89.956102 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -21.113 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -132.665877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.665877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.665877 (E_RNA) where: Base-Base interactions energy: -51.755 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.044 local terms energy: -80.866508 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -3.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -112.678838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.678838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.678838 (E_RNA) where: Base-Base interactions energy: -32.378 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.042 local terms energy: -80.258392 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -108.009791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.009791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.009791 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -34.714 Base-Backbone interact. energy: 2.948 local terms energy: -73.459660 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -395.961474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.961474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961474 (E_RNA) where: Base-Base interactions energy: -275.520 where: short stacking energy: -120.389 Base-Backbone interact. energy: 0.155 local terms energy: -120.596211 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -381.548380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.548380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.548380 (E_RNA) where: Base-Base interactions energy: -259.183 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.579 local terms energy: -121.786881 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -376.802697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.802697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.802697 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -113.682 Base-Backbone interact. energy: -1.240 local terms energy: -118.387947 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -373.758205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.758205 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.705 local terms energy: -120.107975 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -32.887 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -335.469995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.469995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.469995 (E_RNA) where: Base-Base interactions energy: -231.575 where: short stacking energy: -100.080 Base-Backbone interact. energy: -0.237 local terms energy: -103.658160 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -25.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -318.741745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.741745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.741745 (E_RNA) where: Base-Base interactions energy: -218.251 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.143 local terms energy: -100.347651 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -268.955055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.955055 (E_RNA) where: Base-Base interactions energy: -165.655 where: short stacking energy: -66.979 Base-Backbone interact. energy: -0.737 local terms energy: -102.563085 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -115.336631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.336631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.336631 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -44.084 Base-Backbone interact. energy: -0.298 local terms energy: -68.894303 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -112.528760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.528760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.528760 (E_RNA) where: Base-Base interactions energy: -38.186 where: short stacking energy: -32.714 Base-Backbone interact. energy: -0.366 local terms energy: -73.976980 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: 2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -112.840742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.840742 (E_RNA) where: Base-Base interactions energy: -47.324 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.860 local terms energy: -64.657043 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -5.215 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: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -395.886127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.886127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.886127 (E_RNA) where: Base-Base interactions energy: -266.302 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.001 local terms energy: -129.583154 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -392.167039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.167039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167039 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.110 local terms energy: -128.708724 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -21.962 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: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -373.923397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.923397 (E_RNA) where: Base-Base interactions energy: -251.599 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.029 local terms energy: -122.294831 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -377.355410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.355410 (E_RNA) where: Base-Base interactions energy: -254.634 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.617 local terms energy: -122.104355 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -341.243421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.243421 (E_RNA) where: Base-Base interactions energy: -231.228 where: short stacking energy: -87.398 Base-Backbone interact. energy: -0.043 local terms energy: -109.972045 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -28.265 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -299.669377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.669377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.669377 (E_RNA) where: Base-Base interactions energy: -202.681 where: short stacking energy: -78.868 Base-Backbone interact. energy: 0.709 local terms energy: -97.697212 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -297.854017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.854017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.854017 (E_RNA) where: Base-Base interactions energy: -196.090 where: short stacking energy: -85.438 Base-Backbone interact. energy: -0.271 local terms energy: -101.493876 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -13.095 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -114.140634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.140634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.140634 (E_RNA) where: Base-Base interactions energy: -48.801 where: short stacking energy: -39.534 Base-Backbone interact. energy: -0.539 local terms energy: -64.800899 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -7.684 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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -121.108874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.108874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.108874 (E_RNA) where: Base-Base interactions energy: -42.522 where: short stacking energy: -33.961 Base-Backbone interact. energy: -0.843 local terms energy: -77.743768 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -120.206088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.206088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.206088 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -27.460 Base-Backbone interact. energy: -1.334 local terms energy: -62.216404 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: 4.104 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: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -388.966262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.966262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.966262 (E_RNA) where: Base-Base interactions energy: -267.160 where: short stacking energy: -120.192 Base-Backbone interact. energy: -0.038 local terms energy: -121.768312 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -380.331594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.331594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.331594 (E_RNA) where: Base-Base interactions energy: -255.483 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.172 local terms energy: -124.676625 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -374.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.457189 (E_RNA) where: Base-Base interactions energy: -253.968 where: short stacking energy: -112.129 Base-Backbone interact. energy: -0.088 local terms energy: -120.401909 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.046 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -370.059052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.059052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.059052 (E_RNA) where: Base-Base interactions energy: -256.429 where: short stacking energy: -114.224 Base-Backbone interact. energy: -0.015 local terms energy: -113.615240 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -36.801 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: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -328.274192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.274192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.274192 (E_RNA) where: Base-Base interactions energy: -225.052 where: short stacking energy: -101.077 Base-Backbone interact. energy: -0.434 local terms energy: -102.788835 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -317.925813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.925813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.925813 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -88.518 Base-Backbone interact. energy: 0.895 local terms energy: -93.570409 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -281.956128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.956128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.956128 (E_RNA) where: Base-Base interactions energy: -195.303 where: short stacking energy: -72.766 Base-Backbone interact. energy: 0.614 local terms energy: -87.267147 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -14.173 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: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -132.451700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.451700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.451700 (E_RNA) where: Base-Base interactions energy: -62.883 where: short stacking energy: -45.732 Base-Backbone interact. energy: 1.107 local terms energy: -70.676243 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -102.856287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.856287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.856287 (E_RNA) where: Base-Base interactions energy: -35.495 where: short stacking energy: -25.951 Base-Backbone interact. energy: -0.340 local terms energy: -67.021434 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -121.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.769507 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -45.922 Base-Backbone interact. energy: -0.356 local terms energy: -71.412234 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -385.063267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.063267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.063267 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -118.318 Base-Backbone interact. energy: -0.124 local terms energy: -116.046875 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -386.809757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.809757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.809757 (E_RNA) where: Base-Base interactions energy: -268.030 where: short stacking energy: -118.450 Base-Backbone interact. energy: -0.004 local terms energy: -118.775697 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -33.992 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: 426 Temperature: 1.000000 Total energy: -371.007290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.007290 (E_RNA) where: Base-Base interactions energy: -252.921 where: short stacking energy: -117.162 Base-Backbone interact. energy: -0.001 local terms energy: -118.085453 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -373.144247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.144247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.144247 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.022 local terms energy: -113.537316 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -340.773125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.773125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.773125 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -84.832 Base-Backbone interact. energy: -0.060 local terms energy: -109.704637 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.687 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -324.599767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599767 (E_RNA) where: Base-Base interactions energy: -215.972 where: short stacking energy: -91.785 Base-Backbone interact. energy: -0.013 local terms energy: -108.614922 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -291.543710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.543710 (E_RNA) where: Base-Base interactions energy: -186.585 where: short stacking energy: -84.338 Base-Backbone interact. energy: -0.315 local terms energy: -104.643818 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -25.271 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -121.986938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.986938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.986938 (E_RNA) where: Base-Base interactions energy: -52.276 where: short stacking energy: -49.021 Base-Backbone interact. energy: 1.356 local terms energy: -71.066803 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -9.949 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -119.444407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.444407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.444407 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -43.491 Base-Backbone interact. energy: -0.845 local terms energy: -68.443705 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -9.083 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -6.320 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -103.632487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.632487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632487 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -22.007 Base-Backbone interact. energy: 1.877 local terms energy: -66.028428 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -14.018 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -389.784880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.784880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.784880 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -113.658 Base-Backbone interact. energy: -0.021 local terms energy: -130.659929 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -395.517543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.517543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.517543 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.045 local terms energy: -130.779433 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.585 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -393.965259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.965259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.965259 (E_RNA) where: Base-Base interactions energy: -265.570 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.532 local terms energy: -127.862630 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.778 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -376.303068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303068 (E_RNA) where: Base-Base interactions energy: -255.254 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.004 local terms energy: -121.045342 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -328.256316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.256316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.256316 (E_RNA) where: Base-Base interactions energy: -228.693 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.424 local terms energy: -99.139753 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -28.417 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -325.783848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.783848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.783848 (E_RNA) where: Base-Base interactions energy: -229.163 where: short stacking energy: -99.611 Base-Backbone interact. energy: -0.113 local terms energy: -96.508259 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -292.029434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.029434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.029434 (E_RNA) where: Base-Base interactions energy: -186.548 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.283 local terms energy: -105.198666 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -130.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.471648 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.155 local terms energy: -75.793441 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -5.524 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: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -122.124417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.124417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.124417 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.776 local terms energy: -71.071670 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -105.266323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266323 (E_RNA) where: Base-Base interactions energy: -42.116 where: short stacking energy: -41.982 Base-Backbone interact. energy: 0.819 local terms energy: -63.968883 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -5.352 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -391.395029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395029 (E_RNA) where: Base-Base interactions energy: -259.109 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.030 local terms energy: -132.256000 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -389.041952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.041952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.041952 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.002 local terms energy: -119.738659 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -372.859243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859243 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -111.960 Base-Backbone interact. energy: 0.409 local terms energy: -113.589354 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -373.511292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.511292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.511292 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -111.493 Base-Backbone interact. energy: -0.003 local terms energy: -118.142760 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.056 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: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -334.713057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.713057 (E_RNA) where: Base-Base interactions energy: -224.960 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.004 local terms energy: -109.749184 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -29.987 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: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -320.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.139054 (E_RNA) where: Base-Base interactions energy: -213.593 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.108 local terms energy: -106.437952 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -273.739426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.739426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.739426 (E_RNA) where: Base-Base interactions energy: -180.537 where: short stacking energy: -73.124 Base-Backbone interact. energy: -0.648 local terms energy: -92.553911 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -112.410700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410700 (E_RNA) where: Base-Base interactions energy: -43.541 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.776 local terms energy: -68.093141 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -108.335090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335090 (E_RNA) where: Base-Base interactions energy: -47.283 where: short stacking energy: -44.967 Base-Backbone interact. energy: 0.619 local terms energy: -61.670928 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -111.774295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774295 (E_RNA) where: Base-Base interactions energy: -36.998 where: short stacking energy: -24.628 Base-Backbone interact. energy: -0.349 local terms energy: -74.427063 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -384.945791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.945791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.945791 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -125.759 Base-Backbone interact. energy: -0.175 local terms energy: -117.919137 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -33.082 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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -390.640758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.640758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.640758 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.078 local terms energy: -120.127359 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -37.281 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -381.183352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.183352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.183352 (E_RNA) where: Base-Base interactions energy: -256.249 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.907 local terms energy: -124.027489 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -357.240067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.240067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.240067 (E_RNA) where: Base-Base interactions energy: -238.480 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.080 local terms energy: -118.680045 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -336.427487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.427487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.427487 (E_RNA) where: Base-Base interactions energy: -223.080 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.044 local terms energy: -113.303439 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -285.297954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.297954 (E_RNA) where: Base-Base interactions energy: -192.767 where: short stacking energy: -72.119 Base-Backbone interact. energy: 0.748 local terms energy: -93.279012 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -321.633736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.633736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633736 (E_RNA) where: Base-Base interactions energy: -223.311 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.009 local terms energy: -98.314032 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -25.790 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: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -133.050973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.050973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.050973 (E_RNA) where: Base-Base interactions energy: -54.320 where: short stacking energy: -47.330 Base-Backbone interact. energy: -0.383 local terms energy: -78.347592 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -0.597 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: 429 Temperature: 1.300000 Total energy: -116.867654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.867654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.867654 (E_RNA) where: Base-Base interactions energy: -41.235 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.224 local terms energy: -75.408370 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: 0.877 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: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -114.904033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.904033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.904033 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -36.928 Base-Backbone interact. energy: -0.373 local terms energy: -62.705384 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -397.382973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.382973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.382973 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.008 local terms energy: -133.928525 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -383.683861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.683861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683861 (E_RNA) where: Base-Base interactions energy: -262.094 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.094 local terms energy: -121.495081 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -385.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.677340 (E_RNA) where: Base-Base interactions energy: -258.608 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.197 local terms energy: -126.872577 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.174 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -376.655652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655652 (E_RNA) where: Base-Base interactions energy: -253.356 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.596 local terms energy: -122.703401 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -327.398145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.398145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.398145 (E_RNA) where: Base-Base interactions energy: -217.946 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.368 local terms energy: -109.084172 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -15.462 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -309.195820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.195820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.195820 (E_RNA) where: Base-Base interactions energy: -201.177 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.214 local terms energy: -107.805177 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -312.183596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.183596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.183596 (E_RNA) where: Base-Base interactions energy: -205.878 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.227 local terms energy: -106.079129 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -22.244 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -119.285606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.285606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.285606 (E_RNA) where: Base-Base interactions energy: -51.604 where: short stacking energy: -45.170 Base-Backbone interact. energy: -0.191 local terms energy: -67.490726 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -6.601 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -121.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.215798 (E_RNA) where: Base-Base interactions energy: -45.196 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.194 local terms energy: -75.825543 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.201246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.201246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.201246 (E_RNA) where: Base-Base interactions energy: -38.097 where: short stacking energy: -37.429 Base-Backbone interact. energy: -0.292 local terms energy: -66.812112 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -396.165544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.165544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165544 (E_RNA) where: Base-Base interactions energy: -263.869 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.055 local terms energy: -132.241615 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -379.992508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.992508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.992508 (E_RNA) where: Base-Base interactions energy: -257.804 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.309 local terms energy: -121.879123 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.876 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: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -373.865692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.865692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.865692 (E_RNA) where: Base-Base interactions energy: -250.016 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.804 local terms energy: -123.045361 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -333.963478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.963478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.963478 (E_RNA) where: Base-Base interactions energy: -228.563 where: short stacking energy: -95.288 Base-Backbone interact. energy: -0.054 local terms energy: -105.346421 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -375.379849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.379849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.379849 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.169 local terms energy: -116.082533 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -319.724786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724786 (E_RNA) where: Base-Base interactions energy: -214.610 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.115 local terms energy: -104.999945 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -22.619 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -295.403706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.403706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.403706 (E_RNA) where: Base-Base interactions energy: -200.627 where: short stacking energy: -94.389 Base-Backbone interact. energy: 0.144 local terms energy: -94.920662 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -124.846111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.846111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.846111 (E_RNA) where: Base-Base interactions energy: -51.563 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.300 local terms energy: -72.983125 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -110.743934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.743934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.743934 (E_RNA) where: Base-Base interactions energy: -34.386 where: short stacking energy: -34.386 Base-Backbone interact. energy: 1.617 local terms energy: -77.974687 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -13.739 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: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -105.550836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.550836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.550836 (E_RNA) where: Base-Base interactions energy: -25.919 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.122 local terms energy: -79.510636 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.246192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.246192 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.505 local terms energy: -126.529423 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -389.131578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.131578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.131578 (E_RNA) where: Base-Base interactions energy: -257.953 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.701 local terms energy: -130.477201 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -363.555348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.555348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.555348 (E_RNA) where: Base-Base interactions energy: -245.984 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.055 local terms energy: -117.516528 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -328.748435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.748435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.748435 (E_RNA) where: Base-Base interactions energy: -225.047 where: short stacking energy: -95.511 Base-Backbone interact. energy: -0.514 local terms energy: -103.187622 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -336.082436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.082436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.082436 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -93.914 Base-Backbone interact. energy: -0.166 local terms energy: -106.737514 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -27.935 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: 432 Temperature: 1.150000 Total energy: -342.170091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.170091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.170091 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -102.159 Base-Backbone interact. energy: 2.801 local terms energy: -109.691619 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -13.119 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -291.473058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.473058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.473058 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -74.765 Base-Backbone interact. energy: 0.077 local terms energy: -89.954133 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -129.724564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.724564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.724564 (E_RNA) where: Base-Base interactions energy: -54.990 where: short stacking energy: -39.359 Base-Backbone interact. energy: -0.723 local terms energy: -74.011380 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -112.415903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.415903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.415903 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -24.878 Base-Backbone interact. energy: -0.834 local terms energy: -79.662138 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -111.906104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.906104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.906104 (E_RNA) where: Base-Base interactions energy: -48.317 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.229 local terms energy: -63.360603 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -6.412 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: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -393.605487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.605487 (E_RNA) where: Base-Base interactions energy: -263.529 where: short stacking energy: -114.256 Base-Backbone interact. energy: 0.282 local terms energy: -130.359285 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -19.549 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -380.710897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710897 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.011 local terms energy: -121.853262 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -18.573 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: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -374.682517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.682517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.682517 (E_RNA) where: Base-Base interactions energy: -258.855 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.057 local terms energy: -115.770535 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -324.867427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.867427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.867427 (E_RNA) where: Base-Base interactions energy: -217.459 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.789 local terms energy: -106.619473 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -330.242014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.242014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.242014 (E_RNA) where: Base-Base interactions energy: -218.370 where: short stacking energy: -89.492 Base-Backbone interact. energy: -0.102 local terms energy: -111.770518 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -350.000743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.000743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.000743 (E_RNA) where: Base-Base interactions energy: -235.346 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.001 local terms energy: -114.653410 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -17.363 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -303.390637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.390637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.390637 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.760 local terms energy: -96.473890 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -117.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.399793 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.311 local terms energy: -68.999144 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -109.900488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.900488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.900488 (E_RNA) where: Base-Base interactions energy: -39.918 where: short stacking energy: -31.636 Base-Backbone interact. energy: -1.146 local terms energy: -68.835990 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -106.037241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.037241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.037241 (E_RNA) where: Base-Base interactions energy: -44.045 where: short stacking energy: -32.255 Base-Backbone interact. energy: -1.068 local terms energy: -60.924589 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: 0.436 tors. eta vs tors. theta energy: -0.600 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -391.756150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.756150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756150 (E_RNA) where: Base-Base interactions energy: -263.935 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.088 local terms energy: -127.732853 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.470 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: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -387.127597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.127597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.127597 (E_RNA) where: Base-Base interactions energy: -262.063 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.007 local terms energy: -125.058209 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.333 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: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -371.065007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.065007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.065007 (E_RNA) where: Base-Base interactions energy: -247.794 where: short stacking energy: -112.493 Base-Backbone interact. energy: -1.244 local terms energy: -122.026704 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -317.773979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.773979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.773979 (E_RNA) where: Base-Base interactions energy: -211.514 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.089 local terms energy: -106.170513 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -346.188308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.188308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.188308 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -95.599 Base-Backbone interact. energy: -0.635 local terms energy: -117.959612 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -34.273 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -321.288822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.288822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.288822 (E_RNA) where: Base-Base interactions energy: -214.809 where: short stacking energy: -91.756 Base-Backbone interact. energy: -1.013 local terms energy: -105.466174 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -17.817 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -318.977566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.977566 (E_RNA) where: Base-Base interactions energy: -220.788 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.220 local terms energy: -97.969723 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -20.124 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: 434 Temperature: 1.250000 Total energy: -119.041867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.041867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.041867 (E_RNA) where: Base-Base interactions energy: -44.803 where: short stacking energy: -40.067 Base-Backbone interact. energy: -1.216 local terms energy: -73.023276 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -123.230671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.230671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.230671 (E_RNA) where: Base-Base interactions energy: -57.625 where: short stacking energy: -42.040 Base-Backbone interact. energy: 1.575 local terms energy: -67.181206 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -113.696703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.696703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.696703 (E_RNA) where: Base-Base interactions energy: -39.818 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.148 local terms energy: -73.730699 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -0.963 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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -388.111421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111421 (E_RNA) where: Base-Base interactions energy: -269.904 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.015 local terms energy: -118.191894 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -386.944876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.944876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.944876 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -119.386 Base-Backbone interact. energy: -0.313 local terms energy: -119.322284 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -388.368131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.368131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.368131 (E_RNA) where: Base-Base interactions energy: -262.247 where: short stacking energy: -119.975 Base-Backbone interact. energy: -0.009 local terms energy: -126.112818 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -377.387911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387911 (E_RNA) where: Base-Base interactions energy: -253.770 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.134 local terms energy: -123.483664 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -295.269099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.269099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.269099 (E_RNA) where: Base-Base interactions energy: -198.127 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.477 local terms energy: -96.665552 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -16.672 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: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -317.746147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.746147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.746147 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -94.623 Base-Backbone interact. energy: 1.417 local terms energy: -91.563125 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -327.543147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543147 (E_RNA) where: Base-Base interactions energy: -219.662 where: short stacking energy: -83.085 Base-Backbone interact. energy: -1.647 local terms energy: -106.234639 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -130.109176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.109176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.109176 (E_RNA) where: Base-Base interactions energy: -46.841 where: short stacking energy: -45.373 Base-Backbone interact. energy: -0.045 local terms energy: -83.223013 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -9.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -129.605109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.605109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.605109 (E_RNA) where: Base-Base interactions energy: -53.614 where: short stacking energy: -45.032 Base-Backbone interact. energy: -0.640 local terms energy: -75.351515 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -114.064110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.064110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.064110 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.336 local terms energy: -71.773320 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -5.090 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: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -393.445401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.445401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.445401 (E_RNA) where: Base-Base interactions energy: -271.856 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.042 local terms energy: -121.547603 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -39.101 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: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -392.281965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.281965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.281965 (E_RNA) where: Base-Base interactions energy: -267.371 where: short stacking energy: -122.404 Base-Backbone interact. energy: -1.342 local terms energy: -123.569030 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -375.090748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090748 (E_RNA) where: Base-Base interactions energy: -253.383 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.022 local terms energy: -121.685778 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.183 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: 436 Temperature: 1.050000 Total energy: -362.980068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980068 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.073 local terms energy: -118.129932 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.814 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: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -308.663384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.663384 (E_RNA) where: Base-Base interactions energy: -207.890 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.443 local terms energy: -100.330592 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -319.403301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.403301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.403301 (E_RNA) where: Base-Base interactions energy: -220.315 where: short stacking energy: -89.924 Base-Backbone interact. energy: -1.646 local terms energy: -97.442167 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -315.494206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.494206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.494206 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.194 local terms energy: -102.124552 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -31.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -116.897107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.897107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.897107 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -35.673 Base-Backbone interact. energy: 0.180 local terms energy: -75.884971 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -4.071 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: 436 Temperature: 1.300000 Total energy: -133.602173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.602173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.602173 (E_RNA) where: Base-Base interactions energy: -59.237 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.113 local terms energy: -74.252746 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -9.768 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: 436 Temperature: 1.350000 Total energy: -110.484708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.484708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.484708 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.289 local terms energy: -73.271222 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -0.961 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -392.540916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.540916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.540916 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.498 local terms energy: -129.248021 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -21.270 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -393.195628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.195628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.195628 (E_RNA) where: Base-Base interactions energy: -272.765 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.279 local terms energy: -120.150933 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -378.726568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.726568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.726568 (E_RNA) where: Base-Base interactions energy: -261.911 where: short stacking energy: -122.211 Base-Backbone interact. energy: -0.458 local terms energy: -116.358032 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -35.637 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -329.613294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.613294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613294 (E_RNA) where: Base-Base interactions energy: -235.652 where: short stacking energy: -105.104 Base-Backbone interact. energy: -0.764 local terms energy: -93.197112 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -22.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -367.978686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.978686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.978686 (E_RNA) where: Base-Base interactions energy: -250.858 where: short stacking energy: -100.152 Base-Backbone interact. energy: -0.024 local terms energy: -117.096438 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.049 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: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -316.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.658332 (E_RNA) where: Base-Base interactions energy: -212.043 where: short stacking energy: -92.368 Base-Backbone interact. energy: -0.916 local terms energy: -103.699115 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -319.385255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.385255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385255 (E_RNA) where: Base-Base interactions energy: -219.046 where: short stacking energy: -93.794 Base-Backbone interact. energy: -0.134 local terms energy: -100.206215 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -155.970819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.970819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.970819 (E_RNA) where: Base-Base interactions energy: -93.668 where: short stacking energy: -49.102 Base-Backbone interact. energy: 2.902 local terms energy: -65.205302 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -105.180018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.180018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.180018 (E_RNA) where: Base-Base interactions energy: -38.733 where: short stacking energy: -35.213 Base-Backbone interact. energy: -0.586 local terms energy: -65.861076 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -103.202520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.202520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.202520 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -29.554 Base-Backbone interact. energy: 0.100 local terms energy: -63.332609 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -12.695 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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -388.786099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.786099 (E_RNA) where: Base-Base interactions energy: -261.198 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.123 local terms energy: -127.465184 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -33.534 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -384.057786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.057786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.057786 (E_RNA) where: Base-Base interactions energy: -261.383 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.087 local terms energy: -122.587748 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -381.614744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.614744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.614744 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.740 local terms energy: -118.364797 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.909 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -331.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.036079 (E_RNA) where: Base-Base interactions energy: -223.993 where: short stacking energy: -97.356 Base-Backbone interact. energy: -0.141 local terms energy: -106.902864 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -358.453532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.453532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453532 (E_RNA) where: Base-Base interactions energy: -241.677 where: short stacking energy: -107.715 Base-Backbone interact. energy: -0.256 local terms energy: -116.521507 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -15.806 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -319.388296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.388296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.388296 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -86.734 Base-Backbone interact. energy: -0.489 local terms energy: -98.517736 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -312.676939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.676939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.676939 (E_RNA) where: Base-Base interactions energy: -217.422 where: short stacking energy: -91.741 Base-Backbone interact. energy: -0.055 local terms energy: -95.200243 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -27.341 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: 438 Temperature: 1.250000 Total energy: -198.046781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.046781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.046781 (E_RNA) where: Base-Base interactions energy: -106.900 where: short stacking energy: -56.023 Base-Backbone interact. energy: -0.297 local terms energy: -90.849270 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -12.720 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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -120.304437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.304437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.304437 (E_RNA) where: Base-Base interactions energy: -48.563 where: short stacking energy: -39.292 Base-Backbone interact. energy: 0.970 local terms energy: -72.711528 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -105.744858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.744858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.744858 (E_RNA) where: Base-Base interactions energy: -34.579 where: short stacking energy: -29.502 Base-Backbone interact. energy: -1.224 local terms energy: -69.942252 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -393.492587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.492587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.492587 (E_RNA) where: Base-Base interactions energy: -270.842 where: short stacking energy: -124.470 Base-Backbone interact. energy: -0.015 local terms energy: -122.634969 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -15.162 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -380.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.630349 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.124 local terms energy: -128.399495 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -379.083189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.083189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.083189 (E_RNA) where: Base-Base interactions energy: -253.321 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.014 local terms energy: -125.748283 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -359.908055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908055 (E_RNA) where: Base-Base interactions energy: -246.228 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.075 local terms energy: -113.605034 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -32.912 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -328.408958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.408958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.408958 (E_RNA) where: Base-Base interactions energy: -227.560 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.862 local terms energy: -99.986521 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -327.314996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.314996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.314996 (E_RNA) where: Base-Base interactions energy: -216.601 where: short stacking energy: -94.408 Base-Backbone interact. energy: 0.208 local terms energy: -110.922081 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -303.230618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.230618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.230618 (E_RNA) where: Base-Base interactions energy: -205.658 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.034 local terms energy: -97.538156 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -23.202 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -186.642704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.642704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.642704 (E_RNA) where: Base-Base interactions energy: -113.252 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.429 local terms energy: -72.962300 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -6.933 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -108.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035748 (E_RNA) where: Base-Base interactions energy: -37.780 where: short stacking energy: -24.518 Base-Backbone interact. energy: -1.126 local terms energy: -69.129579 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: 8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -112.066486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.066486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.066486 (E_RNA) where: Base-Base interactions energy: -46.295 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.744 local terms energy: -65.028155 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -393.970542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.970542 (E_RNA) where: Base-Base interactions energy: -267.496 where: short stacking energy: -128.163 Base-Backbone interact. energy: -0.735 local terms energy: -125.739220 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -393.133414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.133414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.133414 (E_RNA) where: Base-Base interactions energy: -261.975 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.652 local terms energy: -130.505816 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -374.697485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.697485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.697485 (E_RNA) where: Base-Base interactions energy: -254.395 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.610 local terms energy: -119.692615 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -372.536398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536398 (E_RNA) where: Base-Base interactions energy: -251.721 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.061 local terms energy: -120.754347 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -311.852049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.852049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.852049 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -77.712 Base-Backbone interact. energy: 2.503 local terms energy: -97.443404 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -324.970228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.970228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.970228 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -95.831 Base-Backbone interact. energy: -0.260 local terms energy: -104.397742 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -29.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -308.260782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.260782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.260782 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.287 local terms energy: -86.536369 where: bonds (distance) C4'-P energy: -9.455 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -23.331 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -196.603935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.603935 (E_RNA) where: Base-Base interactions energy: -127.939 where: short stacking energy: -53.679 Base-Backbone interact. energy: -0.111 local terms energy: -68.553786 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -128.301513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.301513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.301513 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -34.878 Base-Backbone interact. energy: -0.523 local terms energy: -88.013137 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -111.904265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.904265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.904265 (E_RNA) where: Base-Base interactions energy: -48.655 where: short stacking energy: -41.732 Base-Backbone interact. energy: 1.027 local terms energy: -64.275950 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -395.283172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.283172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.283172 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -124.058 Base-Backbone interact. energy: 0.088 local terms energy: -121.568251 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -374.931109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.931109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.931109 (E_RNA) where: Base-Base interactions energy: -261.897 where: short stacking energy: -113.615 Base-Backbone interact. energy: -0.214 local terms energy: -112.820218 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -14.579 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: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -382.582584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.582584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.582584 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.001 local terms energy: -128.889282 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.535 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -374.976848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.976848 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.192 local terms energy: -123.825724 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -13.217 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: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -321.869584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.869584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.869584 (E_RNA) where: Base-Base interactions energy: -214.995 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.101 local terms energy: -106.773586 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -328.490729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.490729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.490729 (E_RNA) where: Base-Base interactions energy: -218.975 where: short stacking energy: -84.062 Base-Backbone interact. energy: -0.053 local terms energy: -109.462261 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -318.764237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.764237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.764237 (E_RNA) where: Base-Base interactions energy: -222.420 where: short stacking energy: -79.949 Base-Backbone interact. energy: -0.245 local terms energy: -96.099085 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -186.102566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.102566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.102566 (E_RNA) where: Base-Base interactions energy: -105.333 where: short stacking energy: -60.801 Base-Backbone interact. energy: -0.106 local terms energy: -80.663746 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -109.762659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.762659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.762659 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -39.805 Base-Backbone interact. energy: 0.940 local terms energy: -69.114152 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -3.447 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -103.836406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.836406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.836406 (E_RNA) where: Base-Base interactions energy: -32.235 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.742 local terms energy: -70.859435 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -399.348830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.348830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.348830 (E_RNA) where: Base-Base interactions energy: -269.298 where: short stacking energy: -120.903 Base-Backbone interact. energy: 0.412 local terms energy: -130.462687 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -372.031782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.031782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.031782 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -110.908 Base-Backbone interact. energy: -0.198 local terms energy: -122.155941 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -26.405 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -378.636724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.636724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636724 (E_RNA) where: Base-Base interactions energy: -261.617 where: short stacking energy: -115.996 Base-Backbone interact. energy: -0.015 local terms energy: -117.004707 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -14.393 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: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -375.281114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.281114 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.001 local terms energy: -119.068110 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -17.763 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -319.931454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.931454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.931454 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.365 local terms energy: -97.986864 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -9.444 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -327.427419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.427419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.427419 (E_RNA) where: Base-Base interactions energy: -225.017 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.359 local terms energy: -102.051214 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -293.447390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.447390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.447390 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.260 local terms energy: -88.978258 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -21.469 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -188.298457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.298457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.298457 (E_RNA) where: Base-Base interactions energy: -113.702 where: short stacking energy: -37.965 Base-Backbone interact. energy: -1.256 local terms energy: -73.340890 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -116.706616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.706616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.706616 (E_RNA) where: Base-Base interactions energy: -49.806 where: short stacking energy: -36.418 Base-Backbone interact. energy: 0.181 local terms energy: -67.081617 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -7.281 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: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -116.387169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.387169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.387169 (E_RNA) where: Base-Base interactions energy: -41.775 where: short stacking energy: -35.950 Base-Backbone interact. energy: 0.260 local terms energy: -74.871965 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: 1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -393.010187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.010187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.010187 (E_RNA) where: Base-Base interactions energy: -270.486 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.595 local terms energy: -121.929724 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -384.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.644214 (E_RNA) where: Base-Base interactions energy: -261.733 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.500 local terms energy: -122.411119 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -370.889566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.889566 (E_RNA) where: Base-Base interactions energy: -254.779 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.343 local terms energy: -115.767236 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -367.873038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.873038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.873038 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -114.960 Base-Backbone interact. energy: -1.105 local terms energy: -116.707028 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -333.662259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.662259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.662259 (E_RNA) where: Base-Base interactions energy: -224.940 where: short stacking energy: -99.894 Base-Backbone interact. energy: -0.249 local terms energy: -108.474074 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -317.632456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.632456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.632456 (E_RNA) where: Base-Base interactions energy: -213.445 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.127 local terms energy: -104.060782 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -313.692968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.692968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.692968 (E_RNA) where: Base-Base interactions energy: -215.623 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.451 local terms energy: -97.618529 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -28.484 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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -179.154670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.154670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.154670 (E_RNA) where: Base-Base interactions energy: -97.755 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.599 local terms energy: -80.800737 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -138.011761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.011761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.011761 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.133 local terms energy: -79.694974 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -5.745 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: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -106.354893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.354893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354893 (E_RNA) where: Base-Base interactions energy: -33.613 where: short stacking energy: -33.613 Base-Backbone interact. energy: -0.454 local terms energy: -72.287554 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -394.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.950221 (E_RNA) where: Base-Base interactions energy: -267.263 where: short stacking energy: -125.706 Base-Backbone interact. energy: 1.358 local terms energy: -129.045411 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -386.752400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.752400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.752400 (E_RNA) where: Base-Base interactions energy: -260.885 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.002 local terms energy: -125.865867 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -21.273 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: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -365.569454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.569454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569454 (E_RNA) where: Base-Base interactions energy: -253.461 where: short stacking energy: -108.124 Base-Backbone interact. energy: 0.852 local terms energy: -112.960406 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -356.636956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.636956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.636956 (E_RNA) where: Base-Base interactions energy: -237.964 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.120 local terms energy: -118.552524 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -32.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -316.661373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.661373 (E_RNA) where: Base-Base interactions energy: -207.855 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.265 local terms energy: -108.541227 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -327.761425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.761425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.761425 (E_RNA) where: Base-Base interactions energy: -227.561 where: short stacking energy: -87.234 Base-Backbone interact. energy: -0.150 local terms energy: -100.050393 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -23.684 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: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -321.642350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.642350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.642350 (E_RNA) where: Base-Base interactions energy: -224.434 where: short stacking energy: -92.483 Base-Backbone interact. energy: -0.634 local terms energy: -96.574424 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -228.044464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.044464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.044464 (E_RNA) where: Base-Base interactions energy: -134.500 where: short stacking energy: -69.629 Base-Backbone interact. energy: 0.454 local terms energy: -93.998421 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -11.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -104.956080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.956080 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -35.151 Base-Backbone interact. energy: 1.529 local terms energy: -62.225197 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: 1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -115.732516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.732516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.732516 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -41.015 Base-Backbone interact. energy: -0.313 local terms energy: -69.736256 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -384.424863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424863 (E_RNA) where: Base-Base interactions energy: -263.085 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.267 local terms energy: -121.073034 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.864 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -393.667124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.667124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.667124 (E_RNA) where: Base-Base interactions energy: -265.452 where: short stacking energy: -120.895 Base-Backbone interact. energy: -1.937 local terms energy: -126.277338 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -384.424094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424094 (E_RNA) where: Base-Base interactions energy: -258.761 where: short stacking energy: -122.494 Base-Backbone interact. energy: -0.002 local terms energy: -125.660987 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -367.907655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.907655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.907655 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.005 local terms energy: -114.829784 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -19.217 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -338.062990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062990 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.276 local terms energy: -105.426959 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -328.683148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.683148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683148 (E_RNA) where: Base-Base interactions energy: -227.695 where: short stacking energy: -95.986 Base-Backbone interact. energy: 1.668 local terms energy: -102.656151 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -302.787549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.787549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.787549 (E_RNA) where: Base-Base interactions energy: -205.022 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.179 local terms energy: -97.586708 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -186.739331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.739331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.739331 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -49.045 Base-Backbone interact. energy: 0.475 local terms energy: -85.095248 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -123.833995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.833995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.833995 (E_RNA) where: Base-Base interactions energy: -50.982 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.209 local terms energy: -72.642726 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -112.353037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.353037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.353037 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -28.824 Base-Backbone interact. energy: -0.117 local terms energy: -75.310916 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -391.781965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781965 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -119.203 Base-Backbone interact. energy: -0.381 local terms energy: -123.968183 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -15.590 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -387.992907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.992907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.992907 (E_RNA) where: Base-Base interactions energy: -267.181 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.004 local terms energy: -120.807535 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -375.692962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.692962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.692962 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -116.101 Base-Backbone interact. energy: 0.150 local terms energy: -122.792435 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -374.588544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.588544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588544 (E_RNA) where: Base-Base interactions energy: -250.258 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.041 local terms energy: -124.289528 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -335.670941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.670941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.670941 (E_RNA) where: Base-Base interactions energy: -245.877 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.245 local terms energy: -89.549068 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -317.276303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.276303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.276303 (E_RNA) where: Base-Base interactions energy: -220.299 where: short stacking energy: -86.014 Base-Backbone interact. energy: -0.095 local terms energy: -96.882016 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -23.625 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -317.131539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.131539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.131539 (E_RNA) where: Base-Base interactions energy: -210.717 where: short stacking energy: -85.165 Base-Backbone interact. energy: -0.341 local terms energy: -106.073734 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -21.697 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: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -186.082587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082587 (E_RNA) where: Base-Base interactions energy: -91.616 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.446 local terms energy: -94.020384 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -9.770 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -119.838835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.838835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.838835 (E_RNA) where: Base-Base interactions energy: -46.490 where: short stacking energy: -40.038 Base-Backbone interact. energy: 0.269 local terms energy: -73.618371 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -102.805704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.805704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.805704 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.854 local terms energy: -59.000614 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -5.541 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: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -393.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.284263 (E_RNA) where: Base-Base interactions energy: -261.169 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.043 local terms energy: -132.072437 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -376.794985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.794985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.794985 (E_RNA) where: Base-Base interactions energy: -248.320 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.320 local terms energy: -128.154528 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -378.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.929394 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.370 local terms energy: -123.976639 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -36.643 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: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -340.501512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.501512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.501512 (E_RNA) where: Base-Base interactions energy: -222.159 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.098 local terms energy: -118.244435 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -18.277 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -358.044455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.044455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.044455 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -102.531 Base-Backbone interact. energy: -0.555 local terms energy: -113.803406 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -34.967 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -324.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.297361 (E_RNA) where: Base-Base interactions energy: -214.071 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.085 local terms energy: -110.141254 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -299.056698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.056698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.056698 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -85.070 Base-Backbone interact. energy: -0.197 local terms energy: -93.205951 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -23.721 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: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -189.478210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.478210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.478210 (E_RNA) where: Base-Base interactions energy: -102.155 where: short stacking energy: -51.734 Base-Backbone interact. energy: -0.266 local terms energy: -87.058120 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -106.321139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.321139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321139 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -37.386 Base-Backbone interact. energy: 0.065 local terms energy: -65.177813 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -112.024466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.024466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.024466 (E_RNA) where: Base-Base interactions energy: -39.889 where: short stacking energy: -28.478 Base-Backbone interact. energy: -0.091 local terms energy: -72.044820 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -2.024 tors. eta vs tors. theta energy: -2.148 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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -385.853331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853331 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.001 local terms energy: -127.785400 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -35.814 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: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -390.164870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.164870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.164870 (E_RNA) where: Base-Base interactions energy: -258.485 where: short stacking energy: -117.878 Base-Backbone interact. energy: -1.756 local terms energy: -129.924371 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -374.661219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.661219 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.577 local terms energy: -118.864512 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -13.104 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: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -337.868852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.868852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.868852 (E_RNA) where: Base-Base interactions energy: -229.541 where: short stacking energy: -93.798 Base-Backbone interact. energy: -0.205 local terms energy: -108.122317 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -26.161 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: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -314.462282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.462282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.462282 (E_RNA) where: Base-Base interactions energy: -210.802 where: short stacking energy: -76.363 Base-Backbone interact. energy: 0.327 local terms energy: -103.987886 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -351.835514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.835514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.835514 (E_RNA) where: Base-Base interactions energy: -235.687 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.107 local terms energy: -116.041278 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -13.869 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -313.936246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.936246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.936246 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.016 local terms energy: -108.362609 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -179.916999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.916999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.916999 (E_RNA) where: Base-Base interactions energy: -106.840 where: short stacking energy: -56.956 Base-Backbone interact. energy: -1.084 local terms energy: -71.992968 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -8.695 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: 448 Temperature: 1.300000 Total energy: -120.904063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.904063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.904063 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -33.112 Base-Backbone interact. energy: -1.511 local terms energy: -78.755923 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -5.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -115.054957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.054957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.054957 (E_RNA) where: Base-Base interactions energy: -42.598 where: short stacking energy: -24.833 Base-Backbone interact. energy: -0.407 local terms energy: -72.050450 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -391.102630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.102630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102630 (E_RNA) where: Base-Base interactions energy: -265.751 where: short stacking energy: -116.209 Base-Backbone interact. energy: -0.050 local terms energy: -125.301865 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -385.534817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534817 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.362 local terms energy: -125.259913 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -380.953054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.953054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.953054 (E_RNA) where: Base-Base interactions energy: -257.460 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.683 local terms energy: -122.810367 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -352.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.708156 (E_RNA) where: Base-Base interactions energy: -246.557 where: short stacking energy: -105.355 Base-Backbone interact. energy: -0.221 local terms energy: -105.929916 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -316.082400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.082400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.082400 (E_RNA) where: Base-Base interactions energy: -206.370 where: short stacking energy: -76.806 Base-Backbone interact. energy: 1.518 local terms energy: -111.230163 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -375.153487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.153487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.153487 (E_RNA) where: Base-Base interactions energy: -258.832 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.724 local terms energy: -115.597773 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -16.526 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: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -315.745590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.745590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.745590 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.062 local terms energy: -97.417480 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -28.939 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: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -112.605934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.605934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.605934 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.398 local terms energy: -75.556636 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: 0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -118.767898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.767898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.767898 (E_RNA) where: Base-Base interactions energy: -49.989 where: short stacking energy: -43.107 Base-Backbone interact. energy: -1.162 local terms energy: -67.616109 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -3.860 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: 449 Temperature: 1.350000 Total energy: -120.527572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.527572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.527572 (E_RNA) where: Base-Base interactions energy: -52.334 where: short stacking energy: -46.288 Base-Backbone interact. energy: 0.028 local terms energy: -68.222222 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -7.793 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: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -393.690516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.690516 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.001 local terms energy: -124.902573 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -34.814 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -375.395759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.395759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395759 (E_RNA) where: Base-Base interactions energy: -263.830 where: short stacking energy: -113.915 Base-Backbone interact. energy: -0.021 local terms energy: -111.545607 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -383.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807942 (E_RNA) where: Base-Base interactions energy: -263.801 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.569 local terms energy: -119.437228 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -329.862672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.862672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.862672 (E_RNA) where: Base-Base interactions energy: -226.279 where: short stacking energy: -91.759 Base-Backbone interact. energy: -0.230 local terms energy: -103.353665 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -22.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -367.865807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.865807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.865807 (E_RNA) where: Base-Base interactions energy: -252.600 where: short stacking energy: -114.387 Base-Backbone interact. energy: -1.853 local terms energy: -113.413285 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -20.266 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: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -313.230878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.230878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.230878 (E_RNA) where: Base-Base interactions energy: -210.919 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.255 local terms energy: -102.057260 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -19.223 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -317.696331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.696331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.696331 (E_RNA) where: Base-Base interactions energy: -207.055 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.627 local terms energy: -110.013824 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -124.587209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.587209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.587209 (E_RNA) where: Base-Base interactions energy: -57.669 where: short stacking energy: -49.052 Base-Backbone interact. energy: -0.124 local terms energy: -66.793956 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -107.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.675106 (E_RNA) where: Base-Base interactions energy: -34.782 where: short stacking energy: -31.431 Base-Backbone interact. energy: -1.581 local terms energy: -71.311574 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: 5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -103.944164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.944164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944164 (E_RNA) where: Base-Base interactions energy: -31.632 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.310 local terms energy: -72.002177 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -405.583582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.583582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.583582 (E_RNA) where: Base-Base interactions energy: -267.734 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.023 local terms energy: -137.826472 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -39.421 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: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -393.272978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.272978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272978 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.086 local terms energy: -130.146383 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -368.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.394014 (E_RNA) where: Base-Base interactions energy: -257.542 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.429 local terms energy: -110.423196 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -27.457 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -377.545205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.545205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.545205 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -116.840 Base-Backbone interact. energy: -0.284 local terms energy: -111.202805 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -10.568 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -343.153339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.153339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.153339 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.637 local terms energy: -113.765169 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -327.945371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.945371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.945371 (E_RNA) where: Base-Base interactions energy: -207.206 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.101 local terms energy: -120.637762 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -33.363 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -319.033069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.033069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.033069 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.151 local terms energy: -107.334825 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -121.444527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.444527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.444527 (E_RNA) where: Base-Base interactions energy: -52.555 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.223 local terms energy: -68.666431 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -107.773636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.773636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.773636 (E_RNA) where: Base-Base interactions energy: -29.978 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.200 local terms energy: -77.596518 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -1.218 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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -106.654484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.654484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.654484 (E_RNA) where: Base-Base interactions energy: -35.477 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.485 local terms energy: -70.692492 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: 5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -394.699718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.699718 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.060 local terms energy: -129.972812 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -408.732830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.732830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.732830 (E_RNA) where: Base-Base interactions energy: -280.954 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.314 local terms energy: -127.464673 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -383.801707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.801707 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -117.992 Base-Backbone interact. energy: -0.924 local terms energy: -124.677243 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -20.170 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -368.227332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.227332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.227332 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.004 local terms energy: -115.659456 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -331.401242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.401242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401242 (E_RNA) where: Base-Base interactions energy: -224.666 where: short stacking energy: -93.333 Base-Backbone interact. energy: -1.370 local terms energy: -105.365358 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -317.510058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.510058 (E_RNA) where: Base-Base interactions energy: -213.312 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.096 local terms energy: -104.101622 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -321.420326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420326 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -97.070 Base-Backbone interact. energy: 0.685 local terms energy: -98.830384 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -29.220 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -114.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.680089 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -39.895 Base-Backbone interact. energy: 0.416 local terms energy: -71.958433 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -12.292 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: 452 Temperature: 1.300000 Total energy: -120.166737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.166737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.166737 (E_RNA) where: Base-Base interactions energy: -43.363 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.293 local terms energy: -76.510674 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -119.126415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.126415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.126415 (E_RNA) where: Base-Base interactions energy: -49.376 where: short stacking energy: -47.673 Base-Backbone interact. energy: -0.295 local terms energy: -69.455738 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -393.858682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.858682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.858682 (E_RNA) where: Base-Base interactions energy: -263.710 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.005 local terms energy: -130.143207 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.785 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: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -401.467342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.467342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.467342 (E_RNA) where: Base-Base interactions energy: -270.399 where: short stacking energy: -123.219 Base-Backbone interact. energy: -0.050 local terms energy: -131.017991 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -366.403573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.403573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.403573 (E_RNA) where: Base-Base interactions energy: -245.411 where: short stacking energy: -106.760 Base-Backbone interact. energy: -0.018 local terms energy: -120.973942 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -18.080 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -371.912979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.912979 (E_RNA) where: Base-Base interactions energy: -248.445 where: short stacking energy: -107.185 Base-Backbone interact. energy: -0.026 local terms energy: -123.441417 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -325.406664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.406664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.406664 (E_RNA) where: Base-Base interactions energy: -216.578 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.098 local terms energy: -108.730944 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -321.246231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.246231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.246231 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -91.654 Base-Backbone interact. energy: -0.028 local terms energy: -100.407163 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -323.218696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.218696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.218696 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.054 local terms energy: -107.103981 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -29.017 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: 453 Temperature: 1.250000 Total energy: -157.573874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.573874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.573874 (E_RNA) where: Base-Base interactions energy: -69.125 where: short stacking energy: -45.546 Base-Backbone interact. energy: 2.909 local terms energy: -91.358054 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -13.058 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: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -111.558046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.558046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.558046 (E_RNA) where: Base-Base interactions energy: -37.857 where: short stacking energy: -37.857 Base-Backbone interact. energy: 0.227 local terms energy: -73.928354 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -7.405 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: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -110.954129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.954129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.954129 (E_RNA) where: Base-Base interactions energy: -45.138 where: short stacking energy: -35.664 Base-Backbone interact. energy: -0.276 local terms energy: -65.539740 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -13.464 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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -395.343205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343205 (E_RNA) where: Base-Base interactions energy: -265.009 where: short stacking energy: -119.769 Base-Backbone interact. energy: -0.488 local terms energy: -129.846408 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -389.216679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.216679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.216679 (E_RNA) where: Base-Base interactions energy: -263.196 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.658 local terms energy: -125.362216 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.508 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: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -376.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.751483 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.007 local terms energy: -124.645368 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -366.651808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.651808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.651808 (E_RNA) where: Base-Base interactions energy: -260.774 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.674 local terms energy: -105.203663 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -320.919164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.919164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.919164 (E_RNA) where: Base-Base interactions energy: -222.022 where: short stacking energy: -86.746 Base-Backbone interact. energy: 0.407 local terms energy: -99.303762 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -309.947499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.947499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.947499 (E_RNA) where: Base-Base interactions energy: -211.544 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.475 local terms energy: -97.928637 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -22.800 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -322.783415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.783415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.783415 (E_RNA) where: Base-Base interactions energy: -226.899 where: short stacking energy: -94.227 Base-Backbone interact. energy: -0.602 local terms energy: -95.282365 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -164.352230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.352230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.352230 (E_RNA) where: Base-Base interactions energy: -78.653 where: short stacking energy: -52.312 Base-Backbone interact. energy: -0.147 local terms energy: -85.551841 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -112.143132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.143132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.143132 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -34.487 Base-Backbone interact. energy: -0.723 local terms energy: -67.703699 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -5.529 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -111.130618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.130618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.130618 (E_RNA) where: Base-Base interactions energy: -35.663 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.235 local terms energy: -75.232667 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -399.433866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.433866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.433866 (E_RNA) where: Base-Base interactions energy: -271.968 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.233 local terms energy: -127.232979 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -387.201311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.201311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.201311 (E_RNA) where: Base-Base interactions energy: -257.225 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.358 local terms energy: -129.617661 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.043 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: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -380.629087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.629087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629087 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -108.005 Base-Backbone interact. energy: -0.292 local terms energy: -122.831960 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.454 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -380.077081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.077081 (E_RNA) where: Base-Base interactions energy: -259.453 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.003 local terms energy: -120.621151 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.557 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -328.505525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.505525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.505525 (E_RNA) where: Base-Base interactions energy: -221.723 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.060 local terms energy: -106.722240 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -312.505466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.505466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.505466 (E_RNA) where: Base-Base interactions energy: -208.942 where: short stacking energy: -87.211 Base-Backbone interact. energy: -0.002 local terms energy: -103.561161 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -299.098639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.098639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.098639 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.111 local terms energy: -95.120205 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -167.386594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.386594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.386594 (E_RNA) where: Base-Base interactions energy: -89.505 where: short stacking energy: -47.733 Base-Backbone interact. energy: 0.862 local terms energy: -78.743743 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -1.743 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: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -111.174312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.174312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.174312 (E_RNA) where: Base-Base interactions energy: -41.060 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.747 local terms energy: -69.367573 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: 8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -96.335338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.335338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.335338 (E_RNA) where: Base-Base interactions energy: -30.370 where: short stacking energy: -26.648 Base-Backbone interact. energy: -0.664 local terms energy: -65.301412 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -2.366 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -393.421554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.421554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.421554 (E_RNA) where: Base-Base interactions energy: -267.168 where: short stacking energy: -118.592 Base-Backbone interact. energy: -0.122 local terms energy: -126.131329 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -38.750 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: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -394.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.003828 (E_RNA) where: Base-Base interactions energy: -260.528 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.000 local terms energy: -133.476014 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -19.800 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -372.859976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859976 (E_RNA) where: Base-Base interactions energy: -261.552 where: short stacking energy: -111.832 Base-Backbone interact. energy: 0.237 local terms energy: -111.544911 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -369.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381024 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.045 local terms energy: -119.169223 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -339.539048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.539048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.539048 (E_RNA) where: Base-Base interactions energy: -239.462 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.106 local terms energy: -99.970889 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -313.604617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.604617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.604617 (E_RNA) where: Base-Base interactions energy: -210.848 where: short stacking energy: -88.683 Base-Backbone interact. energy: -0.156 local terms energy: -102.600988 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -26.041 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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -316.276825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.276825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.276825 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -93.530 Base-Backbone interact. energy: -0.208 local terms energy: -102.543552 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -159.008571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.008571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.008571 (E_RNA) where: Base-Base interactions energy: -75.385 where: short stacking energy: -38.977 Base-Backbone interact. energy: -0.589 local terms energy: -83.034277 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -10.493 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: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -114.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.562935 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.258 local terms energy: -73.022156 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: 6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -106.839702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.839702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.839702 (E_RNA) where: Base-Base interactions energy: -43.247 where: short stacking energy: -37.597 Base-Backbone interact. energy: 1.807 local terms energy: -65.400014 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -10.157 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: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -394.250370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.250370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250370 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -114.510 Base-Backbone interact. energy: -0.631 local terms energy: -124.122693 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.470 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: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -373.736253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.736253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.736253 (E_RNA) where: Base-Base interactions energy: -248.284 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.407 local terms energy: -125.045560 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -368.051037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.051037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.051037 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.034 local terms energy: -110.684393 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -365.718613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.718613 (E_RNA) where: Base-Base interactions energy: -243.347 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.698 local terms energy: -121.673694 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.636 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -333.197075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.197075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.197075 (E_RNA) where: Base-Base interactions energy: -227.220 where: short stacking energy: -92.874 Base-Backbone interact. energy: -0.011 local terms energy: -105.965710 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -321.424852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.424852 (E_RNA) where: Base-Base interactions energy: -223.580 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.922 local terms energy: -96.923065 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -323.129185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.129185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.129185 (E_RNA) where: Base-Base interactions energy: -218.333 where: short stacking energy: -91.524 Base-Backbone interact. energy: -0.236 local terms energy: -104.560604 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -29.243 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -133.655288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.655288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.655288 (E_RNA) where: Base-Base interactions energy: -60.506 where: short stacking energy: -52.166 Base-Backbone interact. energy: 1.320 local terms energy: -74.469510 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -115.836317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.836317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.836317 (E_RNA) where: Base-Base interactions energy: -43.073 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.239 local terms energy: -72.524270 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -112.530996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.530996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.530996 (E_RNA) where: Base-Base interactions energy: -35.300 where: short stacking energy: -31.097 Base-Backbone interact. energy: -0.329 local terms energy: -76.902206 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -389.153864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.153864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.153864 (E_RNA) where: Base-Base interactions energy: -262.754 where: short stacking energy: -114.104 Base-Backbone interact. energy: -1.960 local terms energy: -124.440069 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -405.547234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.547234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.547234 (E_RNA) where: Base-Base interactions energy: -271.945 where: short stacking energy: -120.626 Base-Backbone interact. energy: -0.002 local terms energy: -133.599714 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -385.464315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.464315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.464315 (E_RNA) where: Base-Base interactions energy: -269.595 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.001 local terms energy: -115.867990 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -37.120 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: 458 Temperature: 1.050000 Total energy: -369.540340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.540340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540340 (E_RNA) where: Base-Base interactions energy: -245.816 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.415 local terms energy: -123.309744 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -330.894384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.894384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.894384 (E_RNA) where: Base-Base interactions energy: -230.223 where: short stacking energy: -90.317 Base-Backbone interact. energy: -0.070 local terms energy: -100.601940 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -311.120421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.120421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.120421 (E_RNA) where: Base-Base interactions energy: -210.979 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.097 local terms energy: -100.044857 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -320.853385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.853385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.853385 (E_RNA) where: Base-Base interactions energy: -225.472 where: short stacking energy: -84.725 Base-Backbone interact. energy: -0.071 local terms energy: -95.310540 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -29.635 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: 458 Temperature: 1.250000 Total energy: -130.964753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.964753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.964753 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.239 local terms energy: -78.030680 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -113.166403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.166403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.166403 (E_RNA) where: Base-Base interactions energy: -49.338 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.392 local terms energy: -63.436880 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -98.619714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.619714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619714 (E_RNA) where: Base-Base interactions energy: -27.722 where: short stacking energy: -21.739 Base-Backbone interact. energy: 0.403 local terms energy: -71.300699 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: 5.154 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: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -391.585010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.585010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.585010 (E_RNA) where: Base-Base interactions energy: -261.142 where: short stacking energy: -121.106 Base-Backbone interact. energy: -0.008 local terms energy: -130.435260 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -393.126602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.126602 (E_RNA) where: Base-Base interactions energy: -272.273 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.001 local terms energy: -120.853279 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -18.185 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: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -375.423286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.423286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.423286 (E_RNA) where: Base-Base interactions energy: -245.368 where: short stacking energy: -118.452 Base-Backbone interact. energy: -1.438 local terms energy: -128.617591 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -369.226128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226128 (E_RNA) where: Base-Base interactions energy: -253.263 where: short stacking energy: -110.183 Base-Backbone interact. energy: -0.012 local terms energy: -115.951713 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -32.471 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: 459 Temperature: 1.100000 Total energy: -326.490729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.490729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.490729 (E_RNA) where: Base-Base interactions energy: -220.783 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.120 local terms energy: -105.588073 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -26.945 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: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -321.568425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.568425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.568425 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -101.466 Base-Backbone interact. energy: -0.184 local terms energy: -97.784675 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -299.538020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.538020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.538020 (E_RNA) where: Base-Base interactions energy: -194.343 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.700 local terms energy: -104.495235 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -130.637435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.637435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.637435 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -30.857 Base-Backbone interact. energy: -0.606 local terms energy: -76.589905 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -2.708 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -112.394887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.394887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.394887 (E_RNA) where: Base-Base interactions energy: -36.589 where: short stacking energy: -31.257 Base-Backbone interact. energy: -1.724 local terms energy: -74.081380 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 5.541 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: 459 Temperature: 1.350000 Total energy: -117.352099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.352099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.352099 (E_RNA) where: Base-Base interactions energy: -46.220 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.177 local terms energy: -70.954590 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.875 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -397.897883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.897883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.897883 (E_RNA) where: Base-Base interactions energy: -267.688 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.240 local terms energy: -129.970041 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -391.888104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.888104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.888104 (E_RNA) where: Base-Base interactions energy: -262.646 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.661 local terms energy: -128.581775 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -382.386526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.386526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386526 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -116.505 Base-Backbone interact. energy: -1.519 local terms energy: -122.275047 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -14.910 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -368.727153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.727153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.727153 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -102.052 Base-Backbone interact. energy: -1.237 local terms energy: -115.457480 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -18.540 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -335.617644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.617644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.617644 (E_RNA) where: Base-Base interactions energy: -220.148 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.255 local terms energy: -115.214536 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -11.263 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -322.287515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.287515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.287515 (E_RNA) where: Base-Base interactions energy: -218.738 where: short stacking energy: -91.140 Base-Backbone interact. energy: -0.259 local terms energy: -103.290407 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -266.751708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.751708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.751708 (E_RNA) where: Base-Base interactions energy: -177.386 where: short stacking energy: -64.063 Base-Backbone interact. energy: -0.058 local terms energy: -89.307476 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -125.887586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.887586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.887586 (E_RNA) where: Base-Base interactions energy: -50.940 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.381 local terms energy: -74.567069 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -149.570155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.570155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.570155 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.518 local terms energy: -79.811321 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -2.615 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -97.381697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.381697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381697 (E_RNA) where: Base-Base interactions energy: -22.772 where: short stacking energy: -22.027 Base-Backbone interact. energy: -0.070 local terms energy: -74.539357 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -9.900 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -388.382018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.382018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.382018 (E_RNA) where: Base-Base interactions energy: -259.243 where: short stacking energy: -114.202 Base-Backbone interact. energy: 0.133 local terms energy: -129.271703 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -376.566325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.566325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.566325 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.006 local terms energy: -121.268730 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -374.072728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.072728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.072728 (E_RNA) where: Base-Base interactions energy: -251.643 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.234 local terms energy: -122.195549 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -33.595 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -390.837105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.837105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837105 (E_RNA) where: Base-Base interactions energy: -268.483 where: short stacking energy: -123.824 Base-Backbone interact. energy: 0.298 local terms energy: -122.652232 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.220 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -328.968182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.968182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968182 (E_RNA) where: Base-Base interactions energy: -210.611 where: short stacking energy: -88.868 Base-Backbone interact. energy: -0.434 local terms energy: -117.923390 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -292.752721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.752721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.752721 (E_RNA) where: Base-Base interactions energy: -202.381 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.361 local terms energy: -90.011241 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -318.072636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.072636 (E_RNA) where: Base-Base interactions energy: -211.027 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.944 local terms energy: -106.101910 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -23.361 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: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -136.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.019114 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -47.991 Base-Backbone interact. energy: 0.531 local terms energy: -78.062037 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -116.921039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.921039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.921039 (E_RNA) where: Base-Base interactions energy: -44.383 where: short stacking energy: -41.291 Base-Backbone interact. energy: -0.987 local terms energy: -71.551009 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -110.544775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544775 (E_RNA) where: Base-Base interactions energy: -40.566 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.236 local terms energy: -69.743195 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -393.039235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.039235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.039235 (E_RNA) where: Base-Base interactions energy: -262.299 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.001 local terms energy: -130.738415 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -380.545973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.545973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545973 (E_RNA) where: Base-Base interactions energy: -256.962 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.090 local terms energy: -123.493841 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -36.278 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -379.215967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.215967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.215967 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -108.730 Base-Backbone interact. energy: -0.000 local terms energy: -119.369002 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -371.616257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.616257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.616257 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.506 local terms energy: -119.814898 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -32.117 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: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -336.414338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.414338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.414338 (E_RNA) where: Base-Base interactions energy: -234.822 where: short stacking energy: -88.003 Base-Backbone interact. energy: -0.120 local terms energy: -101.471994 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -28.372 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: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -295.918988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.918988 (E_RNA) where: Base-Base interactions energy: -201.851 where: short stacking energy: -76.842 Base-Backbone interact. energy: -0.027 local terms energy: -94.040559 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -311.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.429560 (E_RNA) where: Base-Base interactions energy: -218.368 where: short stacking energy: -88.570 Base-Backbone interact. energy: 1.192 local terms energy: -94.253358 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -116.141919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.141919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.141919 (E_RNA) where: Base-Base interactions energy: -48.300 where: short stacking energy: -45.864 Base-Backbone interact. energy: -0.126 local terms energy: -67.716640 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: 0.168 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -118.283490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.283490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.283490 (E_RNA) where: Base-Base interactions energy: -39.712 where: short stacking energy: -24.717 Base-Backbone interact. energy: -1.281 local terms energy: -77.289576 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -16.683 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -105.295035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.295035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295035 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -32.958 Base-Backbone interact. energy: 0.333 local terms energy: -62.591530 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -379.693021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693021 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.171 local terms energy: -125.308066 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -382.470823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.470823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.470823 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -117.143 Base-Backbone interact. energy: -1.808 local terms energy: -119.774497 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -371.334895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.334895 (E_RNA) where: Base-Base interactions energy: -263.839 where: short stacking energy: -112.996 Base-Backbone interact. energy: -0.181 local terms energy: -107.314527 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -339.226799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.226799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.226799 (E_RNA) where: Base-Base interactions energy: -221.567 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.907 local terms energy: -116.753095 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -29.814 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: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -357.734913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.734913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.734913 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.170 local terms energy: -111.354756 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -311.936034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.936034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.936034 (E_RNA) where: Base-Base interactions energy: -209.253 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.078 local terms energy: -102.605534 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -319.385456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.385456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.385456 (E_RNA) where: Base-Base interactions energy: -213.187 where: short stacking energy: -92.028 Base-Backbone interact. energy: -0.857 local terms energy: -105.341486 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -138.337633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.337633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.337633 (E_RNA) where: Base-Base interactions energy: -65.007 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.368 local terms energy: -72.963196 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -114.075104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.075104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.075104 (E_RNA) where: Base-Base interactions energy: -36.310 where: short stacking energy: -36.310 Base-Backbone interact. energy: -0.126 local terms energy: -77.639644 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -15.296 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -124.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.004293 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.050 local terms energy: -83.732986 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -395.208068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208068 (E_RNA) where: Base-Base interactions energy: -264.545 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.050 local terms energy: -130.613248 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -380.446508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.446508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.446508 (E_RNA) where: Base-Base interactions energy: -265.032 where: short stacking energy: -121.809 Base-Backbone interact. energy: -0.312 local terms energy: -115.102758 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -38.998 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: 464 Temperature: 1.000000 Total energy: -369.405223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.405223 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.258 local terms energy: -117.971294 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -33.036 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: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -334.657028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.657028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.657028 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -84.168 Base-Backbone interact. energy: 0.253 local terms energy: -109.823290 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -356.903783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.903783 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.380 local terms energy: -109.963546 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -310.158958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.158958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.158958 (E_RNA) where: Base-Base interactions energy: -205.326 where: short stacking energy: -85.292 Base-Backbone interact. energy: 0.898 local terms energy: -105.730759 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -25.667 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: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -285.293938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.293938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.293938 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -87.711 Base-Backbone interact. energy: -0.849 local terms energy: -86.608755 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -19.848 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: 464 Temperature: 1.250000 Total energy: -119.342579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.342579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.342579 (E_RNA) where: Base-Base interactions energy: -44.541 where: short stacking energy: -27.117 Base-Backbone interact. energy: -0.159 local terms energy: -74.642778 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -2.720 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: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -109.412348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.412348 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.400 local terms energy: -60.486207 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -2.320 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: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -115.182378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.182378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.182378 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -27.734 Base-Backbone interact. energy: 1.103 local terms energy: -67.077895 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: 4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -393.780643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.780643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.780643 (E_RNA) where: Base-Base interactions energy: -270.090 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.002 local terms energy: -123.688961 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -395.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.764051 (E_RNA) where: Base-Base interactions energy: -269.417 where: short stacking energy: -121.362 Base-Backbone interact. energy: -0.007 local terms energy: -126.339714 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -36.921 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: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -377.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.716070 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -118.439 Base-Backbone interact. energy: 0.381 local terms energy: -119.304698 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -372.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.610156 (E_RNA) where: Base-Base interactions energy: -246.755 where: short stacking energy: -119.361 Base-Backbone interact. energy: -0.004 local terms energy: -125.850616 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -333.774084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.774084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.774084 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -99.476 Base-Backbone interact. energy: -0.607 local terms energy: -100.579475 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -292.329591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.329591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.329591 (E_RNA) where: Base-Base interactions energy: -192.232 where: short stacking energy: -80.783 Base-Backbone interact. energy: -0.213 local terms energy: -99.883817 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -21.144 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -309.955085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.955085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.955085 (E_RNA) where: Base-Base interactions energy: -212.408 where: short stacking energy: -86.117 Base-Backbone interact. energy: -1.607 local terms energy: -95.940111 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -123.310888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.310888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.310888 (E_RNA) where: Base-Base interactions energy: -42.890 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.874 local terms energy: -79.546576 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -4.967 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: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -101.595093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.595093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.595093 (E_RNA) where: Base-Base interactions energy: -26.822 where: short stacking energy: -19.148 Base-Backbone interact. energy: -0.481 local terms energy: -74.291743 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -120.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.361171 (E_RNA) where: Base-Base interactions energy: -58.780 where: short stacking energy: -38.021 Base-Backbone interact. energy: -0.251 local terms energy: -61.330844 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -385.778804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778804 (E_RNA) where: Base-Base interactions energy: -266.674 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.001 local terms energy: -119.104414 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -397.686467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.686467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.686467 (E_RNA) where: Base-Base interactions energy: -269.332 where: short stacking energy: -122.254 Base-Backbone interact. energy: -0.835 local terms energy: -127.519550 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -20.154 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -359.561093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.561093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.561093 (E_RNA) where: Base-Base interactions energy: -252.182 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.031 local terms energy: -107.348923 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -358.285686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.285686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.285686 (E_RNA) where: Base-Base interactions energy: -238.336 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.065 local terms energy: -119.884770 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.220 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -336.426340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.426340 (E_RNA) where: Base-Base interactions energy: -228.920 where: short stacking energy: -96.816 Base-Backbone interact. energy: 0.783 local terms energy: -108.290022 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -28.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -292.117782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.117782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.117782 (E_RNA) where: Base-Base interactions energy: -200.912 where: short stacking energy: -83.742 Base-Backbone interact. energy: 1.117 local terms energy: -92.322583 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -22.322 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -292.253959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.253959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.253959 (E_RNA) where: Base-Base interactions energy: -206.192 where: short stacking energy: -87.632 Base-Backbone interact. energy: -0.251 local terms energy: -85.810811 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -20.287 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: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -141.615943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.615943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.615943 (E_RNA) where: Base-Base interactions energy: -57.685 where: short stacking energy: -55.007 Base-Backbone interact. energy: -0.719 local terms energy: -83.211703 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -13.702 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: 466 Temperature: 1.300000 Total energy: -121.199276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.199276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.199276 (E_RNA) where: Base-Base interactions energy: -41.152 where: short stacking energy: -32.125 Base-Backbone interact. energy: -0.484 local terms energy: -79.562590 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -107.378631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.378631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.378631 (E_RNA) where: Base-Base interactions energy: -44.794 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.406 local terms energy: -62.178179 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -0.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -406.779740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.779740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.779740 (E_RNA) where: Base-Base interactions energy: -276.190 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.801 local terms energy: -129.788624 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -392.703639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.703639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.703639 (E_RNA) where: Base-Base interactions energy: -268.048 where: short stacking energy: -120.706 Base-Backbone interact. energy: -2.310 local terms energy: -122.344685 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -381.085368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.085368 (E_RNA) where: Base-Base interactions energy: -257.868 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.002 local terms energy: -123.215814 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -372.680127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.680127 (E_RNA) where: Base-Base interactions energy: -251.520 where: short stacking energy: -113.046 Base-Backbone interact. energy: -0.007 local terms energy: -121.153233 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -331.955103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.955103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.955103 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.007 local terms energy: -100.906106 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -24.711 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -283.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.118320 (E_RNA) where: Base-Base interactions energy: -194.553 where: short stacking energy: -82.195 Base-Backbone interact. energy: -0.119 local terms energy: -88.446500 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -20.534 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: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -281.055867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.055867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.055867 (E_RNA) where: Base-Base interactions energy: -189.693 where: short stacking energy: -74.899 Base-Backbone interact. energy: -0.314 local terms energy: -91.049344 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -22.632 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: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -125.167563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.167563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.167563 (E_RNA) where: Base-Base interactions energy: -40.811 where: short stacking energy: -35.598 Base-Backbone interact. energy: -0.829 local terms energy: -83.527774 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -5.305 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -106.760462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.760462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.760462 (E_RNA) where: Base-Base interactions energy: -45.001 where: short stacking energy: -32.051 Base-Backbone interact. energy: -1.277 local terms energy: -60.482795 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -9.920 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: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -109.679200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.679200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.679200 (E_RNA) where: Base-Base interactions energy: -35.929 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.358 local terms energy: -73.392480 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -390.651434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.651434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.651434 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.807 local terms energy: -130.774493 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -20.484 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: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -386.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818704 (E_RNA) where: Base-Base interactions energy: -272.554 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.072 local terms energy: -114.193333 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -370.575702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.575702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.575702 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.550 local terms energy: -115.731069 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -34.046 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: 468 Temperature: 1.050000 Total energy: -371.143908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.143908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.143908 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.001 local terms energy: -116.996161 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -35.840 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -336.947831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.947831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.947831 (E_RNA) where: Base-Base interactions energy: -220.388 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.053 local terms energy: -116.507307 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -274.010542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.010542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.010542 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -78.975 Base-Backbone interact. energy: -0.098 local terms energy: -92.599166 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -20.518 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -282.039171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.039171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.039171 (E_RNA) where: Base-Base interactions energy: -181.596 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.818 local terms energy: -99.625940 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -139.338129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.338129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.338129 (E_RNA) where: Base-Base interactions energy: -60.635 where: short stacking energy: -53.777 Base-Backbone interact. energy: -0.135 local terms energy: -78.568171 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -119.466215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.466215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.466215 (E_RNA) where: Base-Base interactions energy: -62.700 where: short stacking energy: -48.970 Base-Backbone interact. energy: 0.556 local terms energy: -57.321869 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -107.397298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.397298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.397298 (E_RNA) where: Base-Base interactions energy: -39.031 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.678 local terms energy: -67.688552 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -392.856009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.856009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.856009 (E_RNA) where: Base-Base interactions energy: -264.119 where: short stacking energy: -126.913 Base-Backbone interact. energy: -0.125 local terms energy: -128.612005 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -380.441618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.441618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.441618 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.085 local terms energy: -121.346812 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -379.097397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.097397 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.003 local terms energy: -117.373608 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -36.293 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: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -342.186309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.186309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.186309 (E_RNA) where: Base-Base interactions energy: -231.993 where: short stacking energy: -90.429 Base-Backbone interact. energy: 0.029 local terms energy: -110.222399 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -380.295325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295325 (E_RNA) where: Base-Base interactions energy: -256.238 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.620 local terms energy: -123.437271 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -316.164469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.164469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.164469 (E_RNA) where: Base-Base interactions energy: -222.765 where: short stacking energy: -94.854 Base-Backbone interact. energy: -0.137 local terms energy: -93.262000 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -28.587 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: 469 Temperature: 1.200000 Total energy: -280.490748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490748 (E_RNA) where: Base-Base interactions energy: -181.040 where: short stacking energy: -82.872 Base-Backbone interact. energy: -1.419 local terms energy: -98.031592 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -21.268 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: 8, replica: 2 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -135.203180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.203180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.203180 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -51.351 Base-Backbone interact. energy: -1.237 local terms energy: -75.386190 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -7.075 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: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -114.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.828354 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -41.863 Base-Backbone interact. energy: 0.124 local terms energy: -69.357743 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -109.749017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.749017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.749017 (E_RNA) where: Base-Base interactions energy: -58.574 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.224 local terms energy: -50.950411 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: 4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -399.455925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.455925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.455925 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.006 local terms energy: -131.686801 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -37.189 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: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -386.640809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.640809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.640809 (E_RNA) where: Base-Base interactions energy: -265.162 where: short stacking energy: -120.295 Base-Backbone interact. energy: -1.350 local terms energy: -120.128264 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -371.606931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.606931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.606931 (E_RNA) where: Base-Base interactions energy: -249.885 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.910 local terms energy: -120.812482 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -337.076467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.076467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.076467 (E_RNA) where: Base-Base interactions energy: -232.867 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.232 local terms energy: -103.977611 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -363.323770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.323770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.323770 (E_RNA) where: Base-Base interactions energy: -243.181 where: short stacking energy: -105.108 Base-Backbone interact. energy: -0.765 local terms energy: -119.377444 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -30.755 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: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -315.712073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.712073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.712073 (E_RNA) where: Base-Base interactions energy: -218.438 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.033 local terms energy: -97.241769 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -26.315 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -253.498671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.498671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.498671 (E_RNA) where: Base-Base interactions energy: -175.281 where: short stacking energy: -68.219 Base-Backbone interact. energy: -0.166 local terms energy: -78.052297 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -104.569343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.569343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.569343 (E_RNA) where: Base-Base interactions energy: -39.311 where: short stacking energy: -37.099 Base-Backbone interact. energy: 0.027 local terms energy: -65.285370 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: 4.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -117.209145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209145 (E_RNA) where: Base-Base interactions energy: -38.486 where: short stacking energy: -29.035 Base-Backbone interact. energy: 1.588 local terms energy: -80.310775 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -5.541 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: 470 Temperature: 1.350000 Total energy: -112.929210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.929210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.929210 (E_RNA) where: Base-Base interactions energy: -41.716 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.786 local terms energy: -70.427087 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: 1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -395.881346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.881346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.881346 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -122.741 Base-Backbone interact. energy: -0.015 local terms energy: -131.787563 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -388.467800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.467800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.467800 (E_RNA) where: Base-Base interactions energy: -262.644 where: short stacking energy: -118.796 Base-Backbone interact. energy: -0.002 local terms energy: -125.821893 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -388.969561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969561 (E_RNA) where: Base-Base interactions energy: -259.989 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.064 local terms energy: -128.916612 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -362.720896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.720896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.720896 (E_RNA) where: Base-Base interactions energy: -247.906 where: short stacking energy: -114.336 Base-Backbone interact. energy: -0.097 local terms energy: -114.718007 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -331.057165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.057165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.057165 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -96.110 Base-Backbone interact. energy: -0.086 local terms energy: -102.447227 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -8.584 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: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -315.579288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.579288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.579288 (E_RNA) where: Base-Base interactions energy: -214.787 where: short stacking energy: -91.806 Base-Backbone interact. energy: -0.315 local terms energy: -100.477469 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -301.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.935448 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -78.219 Base-Backbone interact. energy: -0.138 local terms energy: -95.942721 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -122.314236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.314236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.314236 (E_RNA) where: Base-Base interactions energy: -59.377 where: short stacking energy: -43.303 Base-Backbone interact. energy: 0.603 local terms energy: -63.540509 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.263 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: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -121.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.789092 (E_RNA) where: Base-Base interactions energy: -41.350 where: short stacking energy: -33.528 Base-Backbone interact. energy: -0.169 local terms energy: -80.269791 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -3.487 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -111.220426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.220426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.220426 (E_RNA) where: Base-Base interactions energy: -38.974 where: short stacking energy: -38.974 Base-Backbone interact. energy: -0.202 local terms energy: -72.043907 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -394.806889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.806889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.806889 (E_RNA) where: Base-Base interactions energy: -264.414 where: short stacking energy: -122.013 Base-Backbone interact. energy: -1.587 local terms energy: -128.806251 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -379.183972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.183972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.183972 (E_RNA) where: Base-Base interactions energy: -251.563 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.920 local terms energy: -126.700968 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.524 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -383.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238410 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -115.739 Base-Backbone interact. energy: 1.048 local terms energy: -124.028842 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -374.409047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.409047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.409047 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.123 local terms energy: -116.087752 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -332.598110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.598110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.598110 (E_RNA) where: Base-Base interactions energy: -234.204 where: short stacking energy: -103.994 Base-Backbone interact. energy: 1.290 local terms energy: -99.683900 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -316.858066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.858066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.858066 (E_RNA) where: Base-Base interactions energy: -213.249 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.065 local terms energy: -103.544827 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -24.449 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: 472 Temperature: 1.200000 Total energy: -260.877160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.877160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.877160 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -76.799 Base-Backbone interact. energy: -0.525 local terms energy: -90.696576 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -129.199132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.199132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.199132 (E_RNA) where: Base-Base interactions energy: -52.624 where: short stacking energy: -43.450 Base-Backbone interact. energy: 1.354 local terms energy: -77.929061 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -0.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -108.181959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.181959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.181959 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -25.056 Base-Backbone interact. energy: -0.053 local terms energy: -76.402238 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -0.929 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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -110.877517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.877517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.877517 (E_RNA) where: Base-Base interactions energy: -43.665 where: short stacking energy: -35.953 Base-Backbone interact. energy: -0.190 local terms energy: -67.022167 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -383.459165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.459165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.459165 (E_RNA) where: Base-Base interactions energy: -261.614 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.575 local terms energy: -121.269903 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -15.128 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: 473 Temperature: 0.950000 Total energy: -392.491771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.491771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.491771 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -116.925 Base-Backbone interact. energy: -1.405 local terms energy: -121.862237 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -33.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -370.682678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.682678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.682678 (E_RNA) where: Base-Base interactions energy: -258.438 where: short stacking energy: -115.330 Base-Backbone interact. energy: 0.766 local terms energy: -113.010648 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -371.630397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.630397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.630397 (E_RNA) where: Base-Base interactions energy: -254.750 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.497 local terms energy: -116.383662 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -338.097364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.097364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.097364 (E_RNA) where: Base-Base interactions energy: -225.983 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.844 local terms energy: -111.270337 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.615 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: 473 Temperature: 1.150000 Total energy: -263.373910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.373910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.373910 (E_RNA) where: Base-Base interactions energy: -172.412 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.634 local terms energy: -90.328058 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -304.850897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.850897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.850897 (E_RNA) where: Base-Base interactions energy: -210.821 where: short stacking energy: -87.923 Base-Backbone interact. energy: 0.387 local terms energy: -94.416569 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -24.019 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -114.010256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.010256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.010256 (E_RNA) where: Base-Base interactions energy: -35.932 where: short stacking energy: -33.021 Base-Backbone interact. energy: -0.088 local terms energy: -77.990401 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -109.150425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.150425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.150425 (E_RNA) where: Base-Base interactions energy: -32.982 where: short stacking energy: -32.982 Base-Backbone interact. energy: -0.535 local terms energy: -75.633737 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -124.954354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.954354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.954354 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.688 local terms energy: -71.318708 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -6.559 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -389.546575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.546575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.546575 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.104 local terms energy: -122.706871 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -388.443256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.443256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.443256 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -118.734 Base-Backbone interact. energy: -0.013 local terms energy: -125.687119 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -380.310090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310090 (E_RNA) where: Base-Base interactions energy: -264.152 where: short stacking energy: -122.621 Base-Backbone interact. energy: -0.002 local terms energy: -116.156008 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -384.154007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.154007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.154007 (E_RNA) where: Base-Base interactions energy: -264.360 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.807 local terms energy: -118.987196 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.915 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: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -344.918918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.918918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.918918 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.273 local terms energy: -110.685917 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -29.479 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -252.439062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.439062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.439062 (E_RNA) where: Base-Base interactions energy: -165.365 where: short stacking energy: -67.847 Base-Backbone interact. energy: 0.685 local terms energy: -87.758974 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -14.810 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: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -330.108816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.108816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.108816 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.021 local terms energy: -108.278552 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -123.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.343591 (E_RNA) where: Base-Base interactions energy: -50.361 where: short stacking energy: -49.644 Base-Backbone interact. energy: 1.048 local terms energy: -74.030563 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -128.173944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.173944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.173944 (E_RNA) where: Base-Base interactions energy: -53.301 where: short stacking energy: -28.705 Base-Backbone interact. energy: -0.278 local terms energy: -74.594969 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -1.278 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -106.730188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.730188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.730188 (E_RNA) where: Base-Base interactions energy: -31.669 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.206 local terms energy: -74.855195 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -4.668 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: 475 Temperature: 0.900000 Total energy: -384.174932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.174932 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -121.676 Base-Backbone interact. energy: -0.313 local terms energy: -124.744010 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.943 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -385.436493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.436493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.436493 (E_RNA) where: Base-Base interactions energy: -259.070 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.614 local terms energy: -125.752014 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -18.643 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -371.118825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.118825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.118825 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.413 local terms energy: -120.262038 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -337.891449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.891449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.891449 (E_RNA) where: Base-Base interactions energy: -226.447 where: short stacking energy: -94.001 Base-Backbone interact. energy: -0.040 local terms energy: -111.404708 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -360.779532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.779532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.779532 (E_RNA) where: Base-Base interactions energy: -247.778 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.020 local terms energy: -112.981353 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.719 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: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -315.834652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.834652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.834652 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -87.248 Base-Backbone interact. energy: -0.005 local terms energy: -110.177439 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -245.866675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.866675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.866675 (E_RNA) where: Base-Base interactions energy: -185.824 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.667 local terms energy: -59.375616 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -118.729270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.729270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.729270 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -36.984 Base-Backbone interact. energy: -0.513 local terms energy: -77.928181 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -121.903233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.903233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.903233 (E_RNA) where: Base-Base interactions energy: -47.880 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.444 local terms energy: -73.578851 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -98.682091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.682091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.682091 (E_RNA) where: Base-Base interactions energy: -32.444 where: short stacking energy: -32.370 Base-Backbone interact. energy: -0.498 local terms energy: -65.740093 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -396.599493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.599493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.599493 (E_RNA) where: Base-Base interactions energy: -267.886 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.098 local terms energy: -128.615397 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -379.949374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949374 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.489 local terms energy: -120.593402 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -18.512 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -368.171108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.171108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.171108 (E_RNA) where: Base-Base interactions energy: -254.023 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.140 local terms energy: -114.008429 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -33.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -344.299070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.299070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.299070 (E_RNA) where: Base-Base interactions energy: -237.103 where: short stacking energy: -107.505 Base-Backbone interact. energy: -0.482 local terms energy: -106.714099 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -378.920180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.920180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.920180 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.357 local terms energy: -118.106349 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.791 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -302.786036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.786036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.786036 (E_RNA) where: Base-Base interactions energy: -205.720 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.942 local terms energy: -96.124217 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -239.353032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.353032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.353032 (E_RNA) where: Base-Base interactions energy: -160.358 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.285 local terms energy: -78.709696 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -10.138 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -129.867840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.867840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.867840 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -49.208 Base-Backbone interact. energy: -0.193 local terms energy: -80.466813 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -117.904915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.904915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.904915 (E_RNA) where: Base-Base interactions energy: -40.467 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.191 local terms energy: -77.247637 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -14.832 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: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -120.705173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.705173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.705173 (E_RNA) where: Base-Base interactions energy: -50.244 where: short stacking energy: -32.723 Base-Backbone interact. energy: -0.423 local terms energy: -70.038032 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -390.321148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.321148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.321148 (E_RNA) where: Base-Base interactions energy: -265.978 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.639 local terms energy: -123.704801 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -381.028708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.028708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.028708 (E_RNA) where: Base-Base interactions energy: -254.695 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.317 local terms energy: -126.016574 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -388.735385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.735385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.735385 (E_RNA) where: Base-Base interactions energy: -260.902 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.003 local terms energy: -127.830544 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -336.295462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.295462 (E_RNA) where: Base-Base interactions energy: -229.025 where: short stacking energy: -97.698 Base-Backbone interact. energy: 0.242 local terms energy: -107.512545 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -365.346251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.346251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.346251 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.045 local terms energy: -118.951727 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -313.343426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.343426 (E_RNA) where: Base-Base interactions energy: -218.479 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.476 local terms energy: -94.387787 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -24.272 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: 477 Temperature: 1.200000 Total energy: -249.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.065902 (E_RNA) where: Base-Base interactions energy: -164.080 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.579 local terms energy: -84.407689 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -138.510058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.510058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.510058 (E_RNA) where: Base-Base interactions energy: -71.775 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.510 local terms energy: -66.225268 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -118.542310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.542310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.542310 (E_RNA) where: Base-Base interactions energy: -49.739 where: short stacking energy: -48.158 Base-Backbone interact. energy: -1.435 local terms energy: -67.368541 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -128.885814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.885814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.885814 (E_RNA) where: Base-Base interactions energy: -63.906 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.351 local terms energy: -64.628943 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -6.195 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -391.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889259 (E_RNA) where: Base-Base interactions energy: -265.778 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.584 local terms energy: -125.527499 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -377.697631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.697631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.697631 (E_RNA) where: Base-Base interactions energy: -265.151 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.196 local terms energy: -112.350622 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -31.434 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -383.536115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.536115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.536115 (E_RNA) where: Base-Base interactions energy: -254.044 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.014 local terms energy: -129.477765 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -20.953 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: 478 Temperature: 1.050000 Total energy: -336.339986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.339986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.339986 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -96.987 Base-Backbone interact. energy: -0.958 local terms energy: -111.795699 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -352.915436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.915436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.915436 (E_RNA) where: Base-Base interactions energy: -247.543 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.003 local terms energy: -105.369614 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -31.171 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -323.593926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.593926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.593926 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.056 local terms energy: -97.611902 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -22.940 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -219.196969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.196969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.196969 (E_RNA) where: Base-Base interactions energy: -126.964 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.659 local terms energy: -91.574041 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -127.132611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.132611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.132611 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -46.590 Base-Backbone interact. energy: -0.318 local terms energy: -69.813941 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -117.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.231610 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -34.681 Base-Backbone interact. energy: -0.175 local terms energy: -82.376206 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -6.195 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: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -122.828258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.828258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.828258 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -38.290 Base-Backbone interact. energy: -0.260 local terms energy: -77.107075 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -17.057 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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -390.102740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.102740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.102740 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -115.663 Base-Backbone interact. energy: -0.003 local terms energy: -127.349836 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -375.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.832223 (E_RNA) where: Base-Base interactions energy: -255.547 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.438 local terms energy: -119.846981 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.904 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: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -379.236173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.236173 (E_RNA) where: Base-Base interactions energy: -247.686 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.002 local terms energy: -131.548690 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.297 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -378.296527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.296527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296527 (E_RNA) where: Base-Base interactions energy: -248.865 where: short stacking energy: -118.590 Base-Backbone interact. energy: -0.410 local terms energy: -129.021462 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -320.139973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.139973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.139973 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -92.818 Base-Backbone interact. energy: -0.703 local terms energy: -109.207473 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -323.224839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.224839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.224839 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -86.592 Base-Backbone interact. energy: -0.214 local terms energy: -97.917693 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -22.367 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -260.707320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.707320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.707320 (E_RNA) where: Base-Base interactions energy: -174.430 where: short stacking energy: -72.722 Base-Backbone interact. energy: -0.304 local terms energy: -85.972868 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -115.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.162590 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.197 local terms energy: -76.610257 where: bonds (distance) C4'-P energy: -10.290 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -112.016578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.016578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.016578 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -29.888 Base-Backbone interact. energy: 0.235 local terms energy: -68.444234 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: 3.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -117.186679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.186679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.186679 (E_RNA) where: Base-Base interactions energy: -65.472 where: short stacking energy: -33.656 Base-Backbone interact. energy: -0.212 local terms energy: -51.502013 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: 7.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -388.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.836118 (E_RNA) where: Base-Base interactions energy: -270.463 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.429 local terms energy: -117.943859 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -377.689873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.689873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.689873 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.046 local terms energy: -117.258973 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -382.362247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.362247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.362247 (E_RNA) where: Base-Base interactions energy: -255.587 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.002 local terms energy: -126.772887 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -35.308 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: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -378.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623314 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -112.862 Base-Backbone interact. energy: -0.873 local terms energy: -126.774669 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -336.129674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.129674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.129674 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -99.187 Base-Backbone interact. energy: -0.145 local terms energy: -104.539322 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -26.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -310.662261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.662261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.662261 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -77.231 Base-Backbone interact. energy: 0.151 local terms energy: -107.078260 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -251.347430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.347430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.347430 (E_RNA) where: Base-Base interactions energy: -157.449 where: short stacking energy: -62.473 Base-Backbone interact. energy: -1.932 local terms energy: -91.966836 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -153.950868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.950868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.950868 (E_RNA) where: Base-Base interactions energy: -65.009 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.043 local terms energy: -88.899453 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -161.829932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.829932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.829932 (E_RNA) where: Base-Base interactions energy: -84.496 where: short stacking energy: -51.533 Base-Backbone interact. energy: -1.226 local terms energy: -76.107546 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -120.038035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.038035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.038035 (E_RNA) where: Base-Base interactions energy: -45.514 where: short stacking energy: -43.216 Base-Backbone interact. energy: 1.505 local terms energy: -76.029186 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -393.467806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.467806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.467806 (E_RNA) where: Base-Base interactions energy: -265.311 where: short stacking energy: -113.473 Base-Backbone interact. energy: -0.001 local terms energy: -128.155661 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -380.417425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417425 (E_RNA) where: Base-Base interactions energy: -260.773 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.102 local terms energy: -119.542395 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -32.267 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: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -388.969595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.969595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.969595 (E_RNA) where: Base-Base interactions energy: -261.774 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.309 local terms energy: -126.886332 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -20.038 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: 481 Temperature: 1.050000 Total energy: -375.616933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.616933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.616933 (E_RNA) where: Base-Base interactions energy: -253.498 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.006 local terms energy: -122.113512 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -36.109 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: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -351.108813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.108813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.108813 (E_RNA) where: Base-Base interactions energy: -231.025 where: short stacking energy: -89.512 Base-Backbone interact. energy: -0.819 local terms energy: -119.265316 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -304.148485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.148485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.148485 (E_RNA) where: Base-Base interactions energy: -200.410 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.056 local terms energy: -103.682374 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -240.890142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.890142 (E_RNA) where: Base-Base interactions energy: -149.663 where: short stacking energy: -76.272 Base-Backbone interact. energy: -0.619 local terms energy: -90.607861 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -125.847433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.847433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.847433 (E_RNA) where: Base-Base interactions energy: -46.709 where: short stacking energy: -41.538 Base-Backbone interact. energy: 0.313 local terms energy: -79.451733 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -9.055 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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -135.097404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.097404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.097404 (E_RNA) where: Base-Base interactions energy: -53.518 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.069 local terms energy: -81.510449 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -98.699401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.699401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.699401 (E_RNA) where: Base-Base interactions energy: -38.407 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.141 local terms energy: -60.150891 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: 1.936 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: 482 Temperature: 0.900000 Total energy: -391.196162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.196162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.196162 (E_RNA) where: Base-Base interactions energy: -265.465 where: short stacking energy: -121.089 Base-Backbone interact. energy: -0.335 local terms energy: -125.396389 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -375.521202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.521202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521202 (E_RNA) where: Base-Base interactions energy: -253.579 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.509 local terms energy: -121.433323 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.888 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -372.604093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.604093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.604093 (E_RNA) where: Base-Base interactions energy: -256.502 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.860 local terms energy: -115.242316 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -359.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.796367 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.015 local terms energy: -110.961162 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.966 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -317.084185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.084185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.084185 (E_RNA) where: Base-Base interactions energy: -213.783 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.699 local terms energy: -102.602274 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -329.061455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.061455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.061455 (E_RNA) where: Base-Base interactions energy: -218.753 where: short stacking energy: -86.276 Base-Backbone interact. energy: 0.504 local terms energy: -110.812598 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -225.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.153338 (E_RNA) where: Base-Base interactions energy: -143.863 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.891 local terms energy: -80.398603 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -129.440199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.440199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.440199 (E_RNA) where: Base-Base interactions energy: -55.140 where: short stacking energy: -37.345 Base-Backbone interact. energy: -0.245 local terms energy: -74.055348 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -112.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.001624 (E_RNA) where: Base-Base interactions energy: -40.229 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.313 local terms energy: -71.459224 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -0.789 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: 482 Temperature: 1.350000 Total energy: -104.260361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.260361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.260361 (E_RNA) where: Base-Base interactions energy: -44.590 where: short stacking energy: -33.768 Base-Backbone interact. energy: 0.520 local terms energy: -60.190108 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -392.181953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.181953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181953 (E_RNA) where: Base-Base interactions energy: -257.538 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.700 local terms energy: -133.944092 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -38.692 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: 483 Temperature: 0.950000 Total energy: -381.496530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.496530 (E_RNA) where: Base-Base interactions energy: -261.969 where: short stacking energy: -120.777 Base-Backbone interact. energy: -0.005 local terms energy: -119.521945 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -375.243165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.243165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.243165 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.393 local terms energy: -117.960248 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -20.372 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: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -338.386283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.386283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.386283 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.268 local terms energy: -106.133563 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -363.743431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.743431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.743431 (E_RNA) where: Base-Base interactions energy: -245.457 where: short stacking energy: -102.837 Base-Backbone interact. energy: -0.776 local terms energy: -117.510689 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -325.063140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063140 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -87.654 Base-Backbone interact. energy: 0.782 local terms energy: -104.933599 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.310 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: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -214.101628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.101628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.101628 (E_RNA) where: Base-Base interactions energy: -121.908 where: short stacking energy: -55.679 Base-Backbone interact. energy: -0.042 local terms energy: -92.151226 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -19.656 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: 483 Temperature: 1.250000 Total energy: -129.831903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.831903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.831903 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -53.075 Base-Backbone interact. energy: -0.668 local terms energy: -74.948744 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -5.762 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -110.710038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.710038 (E_RNA) where: Base-Base interactions energy: -34.716 where: short stacking energy: -34.716 Base-Backbone interact. energy: -0.151 local terms energy: -75.842210 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -12.124 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: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -111.775263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.775263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.775263 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -26.789 Base-Backbone interact. energy: -0.138 local terms energy: -76.956170 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -7.431 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: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -391.853859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.853859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.853859 (E_RNA) where: Base-Base interactions energy: -265.996 where: short stacking energy: -124.398 Base-Backbone interact. energy: 0.027 local terms energy: -125.885264 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -369.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.082898 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.792 local terms energy: -116.756206 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -387.139253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.139253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.139253 (E_RNA) where: Base-Base interactions energy: -266.504 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.785 local terms energy: -119.850349 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -35.400 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: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -350.183507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.183507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.183507 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -99.038 Base-Backbone interact. energy: -0.322 local terms energy: -115.655281 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -321.245975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.245975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.245975 (E_RNA) where: Base-Base interactions energy: -217.607 where: short stacking energy: -94.802 Base-Backbone interact. energy: -0.421 local terms energy: -103.218137 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -346.965651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.965651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.965651 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.160 local terms energy: -116.722433 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -33.144 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -240.163554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.163554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.163554 (E_RNA) where: Base-Base interactions energy: -152.084 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.654 local terms energy: -87.425658 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -120.691007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.691007 (E_RNA) where: Base-Base interactions energy: -54.524 where: short stacking energy: -44.984 Base-Backbone interact. energy: -0.806 local terms energy: -65.361263 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -7.032 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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -127.186755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.186755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.186755 (E_RNA) where: Base-Base interactions energy: -50.052 where: short stacking energy: -34.187 Base-Backbone interact. energy: -1.124 local terms energy: -76.010132 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -3.087 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: 484 Temperature: 1.350000 Total energy: -106.834502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.834502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.834502 (E_RNA) where: Base-Base interactions energy: -32.818 where: short stacking energy: -28.519 Base-Backbone interact. energy: -0.022 local terms energy: -73.994645 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -5.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -403.567560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.567560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.567560 (E_RNA) where: Base-Base interactions energy: -276.760 where: short stacking energy: -124.490 Base-Backbone interact. energy: -0.485 local terms energy: -126.322881 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -384.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.835037 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.981 local terms energy: -124.339332 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -19.409 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: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -377.214208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.214208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214208 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.002 local terms energy: -114.992759 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -337.790750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.790750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.790750 (E_RNA) where: Base-Base interactions energy: -235.554 where: short stacking energy: -87.052 Base-Backbone interact. energy: 0.003 local terms energy: -102.240222 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -24.467 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -332.462139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462139 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -90.559 Base-Backbone interact. energy: 0.200 local terms energy: -94.871790 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -26.315 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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -348.337887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.337887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.337887 (E_RNA) where: Base-Base interactions energy: -236.929 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.083 local terms energy: -111.325667 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -30.914 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: 485 Temperature: 1.200000 Total energy: -242.917815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.917815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917815 (E_RNA) where: Base-Base interactions energy: -154.052 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.341 local terms energy: -88.525212 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -13.703 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -126.507972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.507972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.507972 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.151 local terms energy: -81.422537 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -5.635 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: 485 Temperature: 1.300000 Total energy: -115.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.647618 (E_RNA) where: Base-Base interactions energy: -45.398 where: short stacking energy: -43.542 Base-Backbone interact. energy: -0.137 local terms energy: -70.112805 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -107.786340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.786340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.786340 (E_RNA) where: Base-Base interactions energy: -41.971 where: short stacking energy: -36.594 Base-Backbone interact. energy: 1.050 local terms energy: -66.865409 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -394.649854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.649854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.649854 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -119.334 Base-Backbone interact. energy: 0.400 local terms energy: -130.417514 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -386.880684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880684 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.634 local terms energy: -118.643398 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -384.823039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.823039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.823039 (E_RNA) where: Base-Base interactions energy: -264.173 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.081 local terms energy: -120.569323 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.180 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -347.934149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.934149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.934149 (E_RNA) where: Base-Base interactions energy: -241.744 where: short stacking energy: -97.165 Base-Backbone interact. energy: -0.165 local terms energy: -106.025486 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -363.110496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.110496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.110496 (E_RNA) where: Base-Base interactions energy: -247.691 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.305 local terms energy: -115.113991 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -29.479 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -333.754276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.754276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.754276 (E_RNA) where: Base-Base interactions energy: -220.051 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.243 local terms energy: -113.459769 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -25.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -236.979610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.979610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.979610 (E_RNA) where: Base-Base interactions energy: -151.515 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.673 local terms energy: -84.791568 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -16.626 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -121.909504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.909504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.909504 (E_RNA) where: Base-Base interactions energy: -45.054 where: short stacking energy: -41.755 Base-Backbone interact. energy: -0.120 local terms energy: -76.735731 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -138.720840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.720840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.720840 (E_RNA) where: Base-Base interactions energy: -54.423 where: short stacking energy: -48.838 Base-Backbone interact. energy: -0.242 local terms energy: -84.056292 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -126.468391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468391 (E_RNA) where: Base-Base interactions energy: -46.658 where: short stacking energy: -46.007 Base-Backbone interact. energy: -0.643 local terms energy: -79.167538 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -398.322497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.322497 (E_RNA) where: Base-Base interactions energy: -271.930 where: short stacking energy: -118.803 Base-Backbone interact. energy: -1.754 local terms energy: -124.638536 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -17.794 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -387.987797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.987797 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -115.611 Base-Backbone interact. energy: 0.009 local terms energy: -122.864859 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -383.151124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.151124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.151124 (E_RNA) where: Base-Base interactions energy: -251.168 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.005 local terms energy: -131.978105 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -374.192993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.192993 (E_RNA) where: Base-Base interactions energy: -261.150 where: short stacking energy: -114.926 Base-Backbone interact. energy: -0.018 local terms energy: -113.024404 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -326.387196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.387196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387196 (E_RNA) where: Base-Base interactions energy: -234.850 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.218 local terms energy: -91.319950 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -315.102212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.102212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.102212 (E_RNA) where: Base-Base interactions energy: -217.862 where: short stacking energy: -94.736 Base-Backbone interact. energy: -0.767 local terms energy: -96.472821 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -238.983589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.983589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.983589 (E_RNA) where: Base-Base interactions energy: -150.907 where: short stacking energy: -65.527 Base-Backbone interact. energy: 0.292 local terms energy: -88.369013 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -14.772 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: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -120.181857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.181857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.181857 (E_RNA) where: Base-Base interactions energy: -45.184 where: short stacking energy: -39.584 Base-Backbone interact. energy: -0.186 local terms energy: -74.812018 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -110.420661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.420661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.420661 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -36.137 Base-Backbone interact. energy: -0.875 local terms energy: -71.563611 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -107.932752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.932752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.932752 (E_RNA) where: Base-Base interactions energy: -39.847 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.222 local terms energy: -67.863623 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -395.076968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.076968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.076968 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.733 local terms energy: -123.297543 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -385.533396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.533396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.533396 (E_RNA) where: Base-Base interactions energy: -267.808 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.295 local terms energy: -117.430322 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -366.797699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.797699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.797699 (E_RNA) where: Base-Base interactions energy: -236.047 where: short stacking energy: -106.453 Base-Backbone interact. energy: -0.489 local terms energy: -130.262346 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -381.478285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.478285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.478285 (E_RNA) where: Base-Base interactions energy: -254.655 where: short stacking energy: -114.044 Base-Backbone interact. energy: -1.948 local terms energy: -124.875017 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -331.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.877307 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -93.432 Base-Backbone interact. energy: 1.117 local terms energy: -100.669739 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -317.787578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.787578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.787578 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.339 local terms energy: -96.208906 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -26.941 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: 488 Temperature: 1.200000 Total energy: -311.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.456965 (E_RNA) where: Base-Base interactions energy: -224.611 where: short stacking energy: -90.475 Base-Backbone interact. energy: -0.185 local terms energy: -86.661060 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -25.857 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -123.431677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.431677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.431677 (E_RNA) where: Base-Base interactions energy: -45.537 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.071 local terms energy: -77.823994 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -7.267 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -108.036768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.036768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.036768 (E_RNA) where: Base-Base interactions energy: -44.283 where: short stacking energy: -31.837 Base-Backbone interact. energy: -0.356 local terms energy: -63.397538 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -5.569 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: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -110.039653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.039653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.039653 (E_RNA) where: Base-Base interactions energy: -37.243 where: short stacking energy: -37.243 Base-Backbone interact. energy: -0.132 local terms energy: -72.665201 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: 2.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -392.939171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939171 (E_RNA) where: Base-Base interactions energy: -261.205 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.004 local terms energy: -131.730007 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -379.341723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.341723 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.929 local terms energy: -128.219020 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -393.438074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.438074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.438074 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.206 local terms energy: -128.272980 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -376.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.945126 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.003 local terms energy: -114.660161 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -329.756462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756462 (E_RNA) where: Base-Base interactions energy: -220.665 where: short stacking energy: -96.951 Base-Backbone interact. energy: 1.973 local terms energy: -111.064642 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -26.335 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: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -331.846054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.846054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.846054 (E_RNA) where: Base-Base interactions energy: -231.856 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.124 local terms energy: -99.865677 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -304.503377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.503377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.503377 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -86.092 Base-Backbone interact. energy: -0.327 local terms energy: -89.340818 where: bonds (distance) C4'-P energy: -10.768 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -23.900 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -116.687049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.687049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.687049 (E_RNA) where: Base-Base interactions energy: -39.505 where: short stacking energy: -39.505 Base-Backbone interact. energy: 0.518 local terms energy: -77.699649 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -128.524153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.524153 (E_RNA) where: Base-Base interactions energy: -50.274 where: short stacking energy: -49.513 Base-Backbone interact. energy: -0.304 local terms energy: -77.946247 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -7.740 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: 489 Temperature: 1.350000 Total energy: -106.622140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.622140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.622140 (E_RNA) where: Base-Base interactions energy: -44.662 where: short stacking energy: -37.155 Base-Backbone interact. energy: -0.195 local terms energy: -61.765119 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -392.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.789480 (E_RNA) where: Base-Base interactions energy: -270.472 where: short stacking energy: -114.485 Base-Backbone interact. energy: -0.001 local terms energy: -122.316973 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -36.443 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: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -390.138595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.138595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.138595 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.704 local terms energy: -128.577702 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -18.177 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -376.243791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.243791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.243791 (E_RNA) where: Base-Base interactions energy: -257.980 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.103 local terms energy: -118.161134 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -14.709 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: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -379.309764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.309764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.309764 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.002 local terms energy: -111.736279 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -36.032 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -321.849110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.849110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.849110 (E_RNA) where: Base-Base interactions energy: -215.065 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.623 local terms energy: -106.160875 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -11.880 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -326.832555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.832555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.832555 (E_RNA) where: Base-Base interactions energy: -213.805 where: short stacking energy: -90.215 Base-Backbone interact. energy: -1.391 local terms energy: -111.636012 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -26.753 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: 490 Temperature: 1.200000 Total energy: -312.681009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.681009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.681009 (E_RNA) where: Base-Base interactions energy: -223.720 where: short stacking energy: -82.336 Base-Backbone interact. energy: -1.903 local terms energy: -87.057936 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -8.668 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -118.111598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.111598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.111598 (E_RNA) where: Base-Base interactions energy: -40.908 where: short stacking energy: -37.965 Base-Backbone interact. energy: -1.142 local terms energy: -76.061428 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -108.280281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280281 (E_RNA) where: Base-Base interactions energy: -38.002 where: short stacking energy: -38.002 Base-Backbone interact. energy: -0.148 local terms energy: -70.130442 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -3.088 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -104.089391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.089391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.089391 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.021 local terms energy: -69.186035 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -385.095371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.095371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.095371 (E_RNA) where: Base-Base interactions energy: -259.885 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.005 local terms energy: -125.205298 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -391.993807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.993807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.993807 (E_RNA) where: Base-Base interactions energy: -266.552 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.591 local terms energy: -124.850351 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -372.091945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.091945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.091945 (E_RNA) where: Base-Base interactions energy: -247.846 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.064 local terms energy: -124.181901 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -34.571 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: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -371.064701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.064701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.064701 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.002 local terms energy: -116.162858 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -327.424752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.424752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424752 (E_RNA) where: Base-Base interactions energy: -221.647 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.147 local terms energy: -105.631339 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -310.447336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447336 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.704 local terms energy: -95.155819 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -16.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -315.512363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.512363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.512363 (E_RNA) where: Base-Base interactions energy: -214.197 where: short stacking energy: -94.011 Base-Backbone interact. energy: -0.160 local terms energy: -101.155783 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -111.450493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.450493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.450493 (E_RNA) where: Base-Base interactions energy: -36.005 where: short stacking energy: -35.731 Base-Backbone interact. energy: 1.582 local terms energy: -77.027137 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -3.022 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: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -107.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.568578 (E_RNA) where: Base-Base interactions energy: -30.925 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.122 local terms energy: -76.521425 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -3.439 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -108.821859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.821859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.821859 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -30.404 Base-Backbone interact. energy: 0.605 local terms energy: -73.558233 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -390.163051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.163051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.163051 (E_RNA) where: Base-Base interactions energy: -266.887 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.603 local terms energy: -122.673200 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -384.371684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.371684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.371684 (E_RNA) where: Base-Base interactions energy: -273.257 where: short stacking energy: -119.723 Base-Backbone interact. energy: 0.869 local terms energy: -111.983828 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -374.759417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.759417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.759417 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.042 local terms energy: -106.693971 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -367.107001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.107001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.107001 (E_RNA) where: Base-Base interactions energy: -243.952 where: short stacking energy: -110.067 Base-Backbone interact. energy: -0.000 local terms energy: -123.154807 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -329.696085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.696085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.696085 (E_RNA) where: Base-Base interactions energy: -220.554 where: short stacking energy: -92.074 Base-Backbone interact. energy: 0.008 local terms energy: -109.149741 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -315.049669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.049669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.049669 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.186 local terms energy: -103.590632 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -15.912 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: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -298.279928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.279928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.279928 (E_RNA) where: Base-Base interactions energy: -203.906 where: short stacking energy: -79.444 Base-Backbone interact. energy: -0.613 local terms energy: -93.760919 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -26.846 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: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -116.950173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950173 (E_RNA) where: Base-Base interactions energy: -40.156 where: short stacking energy: -36.902 Base-Backbone interact. energy: 1.221 local terms energy: -78.015598 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -111.496388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.496388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.496388 (E_RNA) where: Base-Base interactions energy: -42.333 where: short stacking energy: -29.928 Base-Backbone interact. energy: -0.243 local terms energy: -68.920769 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: 1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -114.520542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.520542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.520542 (E_RNA) where: Base-Base interactions energy: -45.636 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.330 local terms energy: -68.554607 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -387.495872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.495872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.495872 (E_RNA) where: Base-Base interactions energy: -263.269 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.356 local terms energy: -123.871242 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -377.198751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.198751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.198751 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.124 local terms energy: -120.289035 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -372.461407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.461407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.461407 (E_RNA) where: Base-Base interactions energy: -255.024 where: short stacking energy: -110.712 Base-Backbone interact. energy: -0.005 local terms energy: -117.432826 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -369.677331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677331 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.503 local terms energy: -125.500029 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -349.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.854836 (E_RNA) where: Base-Base interactions energy: -235.419 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.266 local terms energy: -114.170334 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -322.106803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.106803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.106803 (E_RNA) where: Base-Base interactions energy: -218.342 where: short stacking energy: -87.143 Base-Backbone interact. energy: -0.651 local terms energy: -103.113471 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -13.000 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: 493 Temperature: 1.200000 Total energy: -301.159152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.159152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.159152 (E_RNA) where: Base-Base interactions energy: -201.239 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.853 local terms energy: -99.067101 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -173.739783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.739783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.739783 (E_RNA) where: Base-Base interactions energy: -93.515 where: short stacking energy: -55.214 Base-Backbone interact. energy: -0.082 local terms energy: -80.142756 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -108.915019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.915019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.915019 (E_RNA) where: Base-Base interactions energy: -31.015 where: short stacking energy: -28.626 Base-Backbone interact. energy: -0.158 local terms energy: -77.742698 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -105.833958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.833958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.833958 (E_RNA) where: Base-Base interactions energy: -35.994 where: short stacking energy: -27.526 Base-Backbone interact. energy: -0.343 local terms energy: -69.497125 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -393.631387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.631387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.631387 (E_RNA) where: Base-Base interactions energy: -265.390 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.853 local terms energy: -127.387987 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -396.051567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.051567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.051567 (E_RNA) where: Base-Base interactions energy: -272.671 where: short stacking energy: -130.703 Base-Backbone interact. energy: -0.005 local terms energy: -123.375316 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.913 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: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -377.195478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.195478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.195478 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.001 local terms energy: -122.877402 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -368.478161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.478161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.478161 (E_RNA) where: Base-Base interactions energy: -255.062 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.256 local terms energy: -113.160444 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -16.475 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: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -340.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.925105 (E_RNA) where: Base-Base interactions energy: -236.549 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.003 local terms energy: -104.373248 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -312.060394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.060394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.060394 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.107 local terms energy: -90.026896 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -325.761623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.761623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.761623 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -84.924 Base-Backbone interact. energy: -1.308 local terms energy: -95.025600 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -165.267787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.267787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.267787 (E_RNA) where: Base-Base interactions energy: -90.976 where: short stacking energy: -37.996 Base-Backbone interact. energy: 0.394 local terms energy: -74.686337 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -2.956 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: 494 Temperature: 1.300000 Total energy: -109.293412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.293412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.293412 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -35.206 Base-Backbone interact. energy: -0.230 local terms energy: -72.488208 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -136.677020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.677020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.677020 (E_RNA) where: Base-Base interactions energy: -58.521 where: short stacking energy: -48.876 Base-Backbone interact. energy: 0.284 local terms energy: -78.439961 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -7.653 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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -397.805877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.805877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.805877 (E_RNA) where: Base-Base interactions energy: -269.246 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.315 local terms energy: -128.244359 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.157 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: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -388.089918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.089918 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.012 local terms energy: -127.652527 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -372.866108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.866108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.866108 (E_RNA) where: Base-Base interactions energy: -263.558 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.271 local terms energy: -109.037961 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -358.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.828362 (E_RNA) where: Base-Base interactions energy: -238.677 where: short stacking energy: -91.754 Base-Backbone interact. energy: -0.005 local terms energy: -120.146001 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -324.454623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.454623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.454623 (E_RNA) where: Base-Base interactions energy: -219.393 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.391 local terms energy: -104.670713 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -26.412 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: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -303.943394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.943394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.943394 (E_RNA) where: Base-Base interactions energy: -200.431 where: short stacking energy: -81.903 Base-Backbone interact. energy: -0.403 local terms energy: -103.109412 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -310.447629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.447629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.447629 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -83.948 Base-Backbone interact. energy: -0.986 local terms energy: -104.682220 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -117.710117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.710117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.710117 (E_RNA) where: Base-Base interactions energy: -44.025 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.981 local terms energy: -72.703994 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: 2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -182.774900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.774900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.774900 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -58.932 Base-Backbone interact. energy: -0.211 local terms energy: -74.148067 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -111.824090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.824090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.824090 (E_RNA) where: Base-Base interactions energy: -45.122 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.500 local terms energy: -66.201576 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -6.171 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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -399.103322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.103322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.103322 (E_RNA) where: Base-Base interactions energy: -265.950 where: short stacking energy: -113.228 Base-Backbone interact. energy: 2.349 local terms energy: -135.502845 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -378.360297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.360297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.360297 (E_RNA) where: Base-Base interactions energy: -263.883 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.001 local terms energy: -114.476788 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -18.111 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: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -376.482324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.482324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.482324 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.024 local terms energy: -127.571336 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -371.981441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981441 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -110.643 Base-Backbone interact. energy: -0.341 local terms energy: -122.066523 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.263 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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -318.880648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.880648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.880648 (E_RNA) where: Base-Base interactions energy: -218.854 where: short stacking energy: -90.232 Base-Backbone interact. energy: 3.702 local terms energy: -103.729169 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -325.749128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.749128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.749128 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -84.999 Base-Backbone interact. energy: -1.087 local terms energy: -110.522211 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -23.759 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -302.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171010 (E_RNA) where: Base-Base interactions energy: -201.021 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.194 local terms energy: -100.955855 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -25.015 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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -124.867204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.867204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867204 (E_RNA) where: Base-Base interactions energy: -46.751 where: short stacking energy: -46.366 Base-Backbone interact. energy: -0.150 local terms energy: -77.965861 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -157.294101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.294101 (E_RNA) where: Base-Base interactions energy: -80.834 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.134 local terms energy: -76.325602 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -6.032 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: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -95.877734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.877734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.877734 (E_RNA) where: Base-Base interactions energy: -24.872 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.337 local terms energy: -70.669531 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -13.502 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) out arg RESULTS//1/rna-70e84939_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -391.605685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605685 (E_RNA) where: Base-Base interactions energy: -263.834 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.086 local terms energy: -127.685621 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -390.231461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.231461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.231461 (E_RNA) where: Base-Base interactions energy: -266.658 where: short stacking energy: -122.137 Base-Backbone interact. energy: 0.469 local terms energy: -124.041930 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.669 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: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -377.220435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.220435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.220435 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.218 local terms energy: -120.651961 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -341.056563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056563 (E_RNA) where: Base-Base interactions energy: -226.947 where: short stacking energy: -97.253 Base-Backbone interact. energy: -2.642 local terms energy: -111.468105 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -29.892 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: 497 Temperature: 1.100000 Total energy: -368.524284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.524284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.524284 (E_RNA) where: Base-Base interactions energy: -251.839 where: short stacking energy: -114.660 Base-Backbone interact. energy: -0.343 local terms energy: -116.342448 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -304.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.036495 (E_RNA) where: Base-Base interactions energy: -208.135 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.344 local terms energy: -95.556981 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -306.316663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.316663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.316663 (E_RNA) where: Base-Base interactions energy: -203.515 where: short stacking energy: -95.296 Base-Backbone interact. energy: -0.024 local terms energy: -102.777656 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -161.632794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.632794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.632794 (E_RNA) where: Base-Base interactions energy: -74.785 where: short stacking energy: -49.827 Base-Backbone interact. energy: -0.307 local terms energy: -86.540688 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -117.792541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.792541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.792541 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -36.441 Base-Backbone interact. energy: 0.205 local terms energy: -77.280880 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -9.195 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: 497 Temperature: 1.350000 Total energy: -123.523702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.523702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.523702 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -48.251 Base-Backbone interact. energy: -0.669 local terms energy: -69.763497 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -6.749 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -394.634452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.634452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.634452 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -120.121 Base-Backbone interact. energy: -0.803 local terms energy: -128.817546 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -35.582 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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -386.560929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560929 (E_RNA) where: Base-Base interactions energy: -261.522 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.098 local terms energy: -124.940669 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -16.483 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -370.601726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.601726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.601726 (E_RNA) where: Base-Base interactions energy: -252.740 where: short stacking energy: -108.713 Base-Backbone interact. energy: -0.631 local terms energy: -117.230888 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -338.451318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.451318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.451318 (E_RNA) where: Base-Base interactions energy: -228.287 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.062 local terms energy: -110.102204 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -366.736759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.736759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.736759 (E_RNA) where: Base-Base interactions energy: -244.912 where: short stacking energy: -103.919 Base-Backbone interact. energy: -0.238 local terms energy: -121.586217 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -321.336339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.336339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.336339 (E_RNA) where: Base-Base interactions energy: -216.275 where: short stacking energy: -95.443 Base-Backbone interact. energy: 1.886 local terms energy: -106.947295 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -18.490 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: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -308.597937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.597937 (E_RNA) where: Base-Base interactions energy: -202.625 where: short stacking energy: -85.834 Base-Backbone interact. energy: 0.263 local terms energy: -106.235743 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -211.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970938 (E_RNA) where: Base-Base interactions energy: -128.152 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.243 local terms energy: -83.575789 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -122.326298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.326298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.326298 (E_RNA) where: Base-Base interactions energy: -59.308 where: short stacking energy: -36.680 Base-Backbone interact. energy: -0.359 local terms energy: -62.659116 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: 0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -106.100947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.100947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.100947 (E_RNA) where: Base-Base interactions energy: -37.432 where: short stacking energy: -36.711 Base-Backbone interact. energy: -0.052 local terms energy: -68.616801 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -1.380 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) DONE DONE DONE DONE DONE DONE