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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/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-3fae6621/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-3fae6621/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759102 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.047 local terms energy: -93.518704 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.470 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -152.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664363 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.285 local terms energy: -87.419472 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.295 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: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -129.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.008737 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.228 local terms energy: -66.367806 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -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: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -198.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831784 (E_RNA) where: Base-Base interactions energy: -102.730 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.091 local terms energy: -96.010836 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -202.407961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407961 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -62.739 Base-Backbone interact. energy: 0.060 local terms energy: -85.843740 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.692 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -204.788984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.788984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.788984 (E_RNA) where: Base-Base interactions energy: -114.605 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.184 local terms energy: -90.000274 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -202.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673259 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.080 local terms energy: -92.480611 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -144.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.594447 (E_RNA) where: Base-Base interactions energy: -77.415 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.331 local terms energy: -66.849023 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -209.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648331 (E_RNA) where: Base-Base interactions energy: -113.738 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.154 local terms energy: -95.756482 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -18.827 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552274 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.792 local terms energy: -94.152433 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.598 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: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -137.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016249 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.259 local terms energy: -61.277439 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -123.853242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.853242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.853242 (E_RNA) where: Base-Base interactions energy: -45.743 where: short stacking energy: -45.021 Base-Backbone interact. energy: 1.290 local terms energy: -79.400182 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -124.151890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.151890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.151890 (E_RNA) where: Base-Base interactions energy: -56.903 where: short stacking energy: -42.974 Base-Backbone interact. energy: 1.551 local terms energy: -68.799575 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -378.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480861 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.415 local terms energy: -124.749866 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.678 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 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: 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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -252.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.804884 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.165 local terms energy: -103.124706 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.836 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: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -193.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.559185 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.460 local terms energy: -82.687117 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -156.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.574853 (E_RNA) where: Base-Base interactions energy: -70.708 where: short stacking energy: -47.142 Base-Backbone interact. energy: 0.426 local terms energy: -86.292253 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -122.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625729 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -31.916 Base-Backbone interact. energy: 1.716 local terms energy: -82.192591 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.683 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -128.633473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.633473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.633473 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.076 local terms energy: -82.090286 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -14.755 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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -267.539709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539709 (E_RNA) where: Base-Base interactions energy: -169.190 where: short stacking energy: -79.463 Base-Backbone interact. energy: 0.317 local terms energy: -98.667543 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -200.725722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.725722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.725722 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -65.876 Base-Backbone interact. energy: 0.327 local terms energy: -84.742601 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -15.747 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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -168.265421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.265421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.265421 (E_RNA) where: Base-Base interactions energy: -93.531 where: short stacking energy: -53.582 Base-Backbone interact. energy: 0.179 local terms energy: -74.913427 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: 0.780 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -129.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479289 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.296 local terms energy: -79.148619 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.811796 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.181 local terms energy: -79.471772 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -102.547328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.547328 (E_RNA) where: Base-Base interactions energy: -33.592 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.880 local terms energy: -68.075710 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: 2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -287.597234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.597234 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.060 local terms energy: -100.951261 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -26.119 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: 14 Temperature: 1.100000 Total energy: -234.579089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579089 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.677 local terms energy: -86.622540 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -15.812 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -201.107773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107773 (E_RNA) where: Base-Base interactions energy: -112.165 where: short stacking energy: -70.826 Base-Backbone interact. energy: 0.236 local terms energy: -89.178704 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -13.767 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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380420 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.125 local terms energy: -86.699083 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -182.537035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.537035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.537035 (E_RNA) where: Base-Base interactions energy: -96.488 where: short stacking energy: -57.343 Base-Backbone interact. energy: 0.149 local terms energy: -86.198508 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -121.429781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.429781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.429781 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.169 local terms energy: -71.844121 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -100.991756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.991756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.991756 (E_RNA) where: Base-Base interactions energy: -32.544 where: short stacking energy: -28.271 Base-Backbone interact. energy: -0.330 local terms energy: -68.117410 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -396.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295563 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.135834 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -333.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378722 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.142 local terms energy: -112.713556 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -280.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.318658 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.839 local terms energy: -104.296416 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -25.083 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -245.232720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.232720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232720 (E_RNA) where: Base-Base interactions energy: -153.094 where: short stacking energy: -80.736 Base-Backbone interact. energy: 0.470 local terms energy: -92.608788 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -227.040720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.040720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.040720 (E_RNA) where: Base-Base interactions energy: -139.533 where: short stacking energy: -62.120 Base-Backbone interact. energy: -1.547 local terms energy: -85.960448 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -117.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537490 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.178 local terms energy: -66.313222 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -145.248036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.248036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.248036 (E_RNA) where: Base-Base interactions energy: -71.908 where: short stacking energy: -59.837 Base-Backbone interact. energy: 0.478 local terms energy: -73.818403 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -121.454390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.454390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.454390 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -45.918 Base-Backbone interact. energy: -0.704 local terms energy: -72.930876 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -124.729613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.729613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.729613 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -35.897 Base-Backbone interact. energy: -0.222 local terms energy: -65.034898 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -386.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026134 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -117.262 Base-Backbone interact. energy: 0.503 local terms energy: -127.555115 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.757 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -325.385020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.385020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385020 (E_RNA) where: Base-Base interactions energy: -218.232 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.453 local terms energy: -106.700505 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -313.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.257742 (E_RNA) where: Base-Base interactions energy: -214.648 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.252 local terms energy: -98.357631 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.700 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -217.479692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.479692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.479692 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.035 local terms energy: -89.525609 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -233.866823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.866823 (E_RNA) where: Base-Base interactions energy: -150.349 where: short stacking energy: -62.197 Base-Backbone interact. energy: 1.005 local terms energy: -84.522754 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -141.502773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.502773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.502773 (E_RNA) where: Base-Base interactions energy: -60.775 where: short stacking energy: -39.640 Base-Backbone interact. energy: -1.684 local terms energy: -79.043654 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986786 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.215 local terms energy: -80.043483 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -110.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.092423 (E_RNA) where: Base-Base interactions energy: -39.013 where: short stacking energy: -33.361 Base-Backbone interact. energy: -0.185 local terms energy: -70.894144 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -95.748280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.748280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.748280 (E_RNA) where: Base-Base interactions energy: -26.528 where: short stacking energy: -24.787 Base-Backbone interact. energy: -0.095 local terms energy: -69.124625 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -318.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428060 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.174 local terms energy: -107.750755 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -311.022063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022063 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -97.204 Base-Backbone interact. energy: 0.175 local terms energy: -102.685063 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -225.775036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.775036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.775036 (E_RNA) where: Base-Base interactions energy: -136.109 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.035 local terms energy: -89.630920 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -218.796368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.796368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.796368 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -49.968 Base-Backbone interact. energy: -0.216 local terms energy: -90.916491 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -2.449 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -162.270959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.270959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.270959 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.181 local terms energy: -81.854201 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -10.865 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -112.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155289 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -36.700 Base-Backbone interact. energy: -0.045 local terms energy: -74.348083 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -10.623 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: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.699652 (E_RNA) where: Base-Base interactions energy: -34.113 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.431 local terms energy: -71.154928 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -101.600649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.600649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.600649 (E_RNA) where: Base-Base interactions energy: -32.270 where: short stacking energy: -21.170 Base-Backbone interact. energy: -1.636 local terms energy: -67.694740 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -332.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551153 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.025 local terms energy: -104.557206 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.691 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: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -307.268276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.268276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268276 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.710 local terms energy: -99.163011 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -23.588 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -240.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489699 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.737 local terms energy: -75.470396 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -211.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.995005 (E_RNA) where: Base-Base interactions energy: -118.954 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.606 local terms energy: -92.434860 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -19.987 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -121.468268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.468268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.468268 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -42.241 Base-Backbone interact. energy: 0.156 local terms energy: -71.663366 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -2.331 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -117.478647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.478647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.478647 (E_RNA) where: Base-Base interactions energy: -39.236 where: short stacking energy: -38.664 Base-Backbone interact. energy: -0.170 local terms energy: -78.071785 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -14.685 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -158.865145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.865145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.865145 (E_RNA) where: Base-Base interactions energy: -78.740 where: short stacking energy: -40.037 Base-Backbone interact. energy: 0.479 local terms energy: -80.603405 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -7.221 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: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -97.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719614 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.126 local terms energy: -67.138436 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159433 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -103.010 Base-Backbone interact. energy: -2.417 local terms energy: -112.321429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.591 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: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -300.289665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.289665 (E_RNA) where: Base-Base interactions energy: -196.089 where: short stacking energy: -86.562 Base-Backbone interact. energy: 0.050 local terms energy: -104.250322 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.486 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -270.717887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.717887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.717887 (E_RNA) where: Base-Base interactions energy: -174.768 where: short stacking energy: -66.328 Base-Backbone interact. energy: 0.650 local terms energy: -96.600252 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -218.065620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.065620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.065620 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.888 local terms energy: -89.797258 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -15.339 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: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -152.052294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.052294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.052294 (E_RNA) where: Base-Base interactions energy: -78.998 where: short stacking energy: -38.360 Base-Backbone interact. energy: -1.328 local terms energy: -71.726105 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -196.237425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.237425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.237425 (E_RNA) where: Base-Base interactions energy: -114.737 where: short stacking energy: -63.470 Base-Backbone interact. energy: 0.093 local terms energy: -81.594377 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -110.664112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.664112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.664112 (E_RNA) where: Base-Base interactions energy: -45.366 where: short stacking energy: -33.894 Base-Backbone interact. energy: -0.697 local terms energy: -64.601610 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -105.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310671 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.465 Base-Backbone interact. energy: 0.800 local terms energy: -66.226918 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -389.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882892 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.324 local terms energy: -127.169363 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -335.197960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197960 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.092 local terms energy: -104.161851 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -32.156 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: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -319.966132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.966132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.966132 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -90.095 Base-Backbone interact. energy: -0.462 local terms energy: -105.823106 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -270.335693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.335693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.335693 (E_RNA) where: Base-Base interactions energy: -171.824 where: short stacking energy: -76.542 Base-Backbone interact. energy: 0.232 local terms energy: -98.743477 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -24.192 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: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -210.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362125 (E_RNA) where: Base-Base interactions energy: -128.302 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.338 local terms energy: -81.722094 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -12.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -207.055334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.055334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.055334 (E_RNA) where: Base-Base interactions energy: -112.497 where: short stacking energy: -65.364 Base-Backbone interact. energy: -0.137 local terms energy: -94.420992 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -114.933029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.933029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.933029 (E_RNA) where: Base-Base interactions energy: -43.318 where: short stacking energy: -39.292 Base-Backbone interact. energy: 0.822 local terms energy: -72.436610 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -11.104 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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -111.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.968266 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.214 local terms energy: -73.014866 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -106.679155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.679155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.679155 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -30.457 Base-Backbone interact. energy: -1.408 local terms energy: -59.897772 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: 4.767 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -401.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286863 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.242 local terms energy: -122.306931 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -330.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871641 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.750 Base-Backbone interact. energy: 1.124 local terms energy: -110.983933 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -295.047540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.047540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.047540 (E_RNA) where: Base-Base interactions energy: -193.115 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.286 local terms energy: -101.647439 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -311.769016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.769016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.769016 (E_RNA) where: Base-Base interactions energy: -205.702 where: short stacking energy: -80.702 Base-Backbone interact. energy: -2.200 local terms energy: -103.867185 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -21.427 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: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -211.384531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.384531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.384531 (E_RNA) where: Base-Base interactions energy: -126.465 where: short stacking energy: -78.090 Base-Backbone interact. energy: -0.182 local terms energy: -84.738261 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: 2.348 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: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -212.309595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.309595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.309595 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.591 local terms energy: -81.509906 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -111.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.865382 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.293 local terms energy: -67.442868 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -119.424136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.424136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.424136 (E_RNA) where: Base-Base interactions energy: -44.316 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.262 local terms energy: -74.845631 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -100.365760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.365760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.365760 (E_RNA) where: Base-Base interactions energy: -32.224 where: short stacking energy: -27.228 Base-Backbone interact. energy: -0.328 local terms energy: -67.814157 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -399.396970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396970 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.011 local terms energy: -131.634654 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -387.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365219 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.005 local terms energy: -122.907956 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.206 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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -333.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548254 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.073 local terms energy: -124.281865 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -255.225668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.225668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.225668 (E_RNA) where: Base-Base interactions energy: -155.794 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.287 local terms energy: -99.144022 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -309.909180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.909180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.909180 (E_RNA) where: Base-Base interactions energy: -215.973 where: short stacking energy: -95.266 Base-Backbone interact. energy: -1.644 local terms energy: -92.291827 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -212.437623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.437623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.437623 (E_RNA) where: Base-Base interactions energy: -121.775 where: short stacking energy: -64.054 Base-Backbone interact. energy: -0.104 local terms energy: -90.558474 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -190.904956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.904956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.904956 (E_RNA) where: Base-Base interactions energy: -116.641 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.216 local terms energy: -74.048025 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -113.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.776245 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -34.834 Base-Backbone interact. energy: 0.616 local terms energy: -68.764687 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -119.044787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.044787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.044787 (E_RNA) where: Base-Base interactions energy: -38.893 where: short stacking energy: -32.052 Base-Backbone interact. energy: -0.208 local terms energy: -79.943626 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -103.089220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.089220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.089220 (E_RNA) where: Base-Base interactions energy: -36.636 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.180 local terms energy: -66.273234 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -395.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025140 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.648 local terms energy: -129.095641 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -387.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898208 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.025 local terms energy: -124.485698 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.161 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -337.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640301 (E_RNA) where: Base-Base interactions energy: -218.818 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.493 local terms energy: -118.329793 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -30.760 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -329.773626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.773626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.773626 (E_RNA) where: Base-Base interactions energy: -220.096 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.430 local terms energy: -109.248438 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -266.660487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.660487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.660487 (E_RNA) where: Base-Base interactions energy: -160.706 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.064 local terms energy: -105.890126 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -28.120 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: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -213.168807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.168807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.168807 (E_RNA) where: Base-Base interactions energy: -124.291 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.054 local terms energy: -88.823526 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -186.263679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263679 (E_RNA) where: Base-Base interactions energy: -98.107 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.115 local terms energy: -88.040836 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -121.110370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.110370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.110370 (E_RNA) where: Base-Base interactions energy: -45.778 where: short stacking energy: -45.778 Base-Backbone interact. energy: 0.627 local terms energy: -75.959172 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -12.350 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -125.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.264153 (E_RNA) where: Base-Base interactions energy: -52.194 where: short stacking energy: -40.467 Base-Backbone interact. energy: -0.322 local terms energy: -72.748168 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -125.906894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.906894 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.035 local terms energy: -81.550466 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -394.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876583 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -119.878 Base-Backbone interact. energy: -0.660 local terms energy: -130.371401 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -381.747915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747915 (E_RNA) where: Base-Base interactions energy: -257.232 where: short stacking energy: -119.538 Base-Backbone interact. energy: -0.042 local terms energy: -124.473790 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -339.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.980096 (E_RNA) where: Base-Base interactions energy: -228.672 where: short stacking energy: -102.368 Base-Backbone interact. energy: -0.383 local terms energy: -110.925169 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -24.873 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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -317.306009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.306009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.306009 (E_RNA) where: Base-Base interactions energy: -206.944 where: short stacking energy: -93.049 Base-Backbone interact. energy: -0.604 local terms energy: -109.758716 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -28.475 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -261.527694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.527694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.527694 (E_RNA) where: Base-Base interactions energy: -154.308 where: short stacking energy: -76.773 Base-Backbone interact. energy: -0.213 local terms energy: -107.006665 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -192.861329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.861329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.861329 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -53.161 Base-Backbone interact. energy: 0.225 local terms energy: -83.647705 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -131.014371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.014371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.014371 (E_RNA) where: Base-Base interactions energy: -49.028 where: short stacking energy: -34.383 Base-Backbone interact. energy: 1.023 local terms energy: -83.009235 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -14.083 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: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -128.340046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.340046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.340046 (E_RNA) where: Base-Base interactions energy: -54.508 where: short stacking energy: -34.992 Base-Backbone interact. energy: -1.533 local terms energy: -72.299297 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -106.789070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.789070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.789070 (E_RNA) where: Base-Base interactions energy: -44.557 where: short stacking energy: -36.962 Base-Backbone interact. energy: -0.275 local terms energy: -61.956985 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -12.298 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -113.018333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.018333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018333 (E_RNA) where: Base-Base interactions energy: -50.170 where: short stacking energy: -27.097 Base-Backbone interact. energy: -0.078 local terms energy: -62.770935 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: 2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -400.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.955449 (E_RNA) where: Base-Base interactions energy: -268.739 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.058 local terms energy: -132.158675 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -36.534 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: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -349.075223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.075223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.075223 (E_RNA) where: Base-Base interactions energy: -231.901 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.685 local terms energy: -116.489795 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -373.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.368194 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -108.917 Base-Backbone interact. energy: 0.021 local terms energy: -126.775662 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -320.351376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.351376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.351376 (E_RNA) where: Base-Base interactions energy: -219.948 where: short stacking energy: -90.104 Base-Backbone interact. energy: 2.150 local terms energy: -102.553800 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -31.310 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -226.508586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.508586 (E_RNA) where: Base-Base interactions energy: -138.244 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.831 local terms energy: -87.433307 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -17.716 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -214.781776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.781776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.781776 (E_RNA) where: Base-Base interactions energy: -125.867 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.883 local terms energy: -88.031885 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.288 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -128.750507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.750507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.750507 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -47.242 Base-Backbone interact. energy: 1.955 local terms energy: -73.335277 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -3.271 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: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -139.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.936141 (E_RNA) where: Base-Base interactions energy: -68.172 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.143 local terms energy: -71.621348 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -112.524445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.524445 (E_RNA) where: Base-Base interactions energy: -50.404 where: short stacking energy: -39.010 Base-Backbone interact. energy: 3.363 local terms energy: -65.483067 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.372 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -103.753517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.753517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.753517 (E_RNA) where: Base-Base interactions energy: -31.302 where: short stacking energy: -27.388 Base-Backbone interact. energy: -0.285 local terms energy: -72.166291 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -398.658011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.658011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.658011 (E_RNA) where: Base-Base interactions energy: -280.498 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.125 local terms energy: -118.034247 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -339.096261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.096261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.096261 (E_RNA) where: Base-Base interactions energy: -226.869 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.931 local terms energy: -111.296399 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -377.123852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.123852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.123852 (E_RNA) where: Base-Base interactions energy: -257.575 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.925 local terms energy: -118.624228 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -15.268 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -341.489735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.489735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.489735 (E_RNA) where: Base-Base interactions energy: -227.030 where: short stacking energy: -96.545 Base-Backbone interact. energy: -0.181 local terms energy: -114.279262 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -225.827263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.827263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.827263 (E_RNA) where: Base-Base interactions energy: -133.459 where: short stacking energy: -68.120 Base-Backbone interact. energy: 0.019 local terms energy: -92.387428 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -11.767 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -191.992496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.992496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.992496 (E_RNA) where: Base-Base interactions energy: -109.788 where: short stacking energy: -66.692 Base-Backbone interact. energy: 0.128 local terms energy: -82.333122 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -132.142837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.142837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142837 (E_RNA) where: Base-Base interactions energy: -61.204 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.237 local terms energy: -70.702058 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -6.107 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: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -120.639333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.639333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.639333 (E_RNA) where: Base-Base interactions energy: -40.637 where: short stacking energy: -36.871 Base-Backbone interact. energy: -0.215 local terms energy: -79.787426 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -8.840 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -108.539056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.539056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.539056 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.919 local terms energy: -71.108651 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -107.260940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.260940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.260940 (E_RNA) where: Base-Base interactions energy: -36.022 where: short stacking energy: -36.022 Base-Backbone interact. energy: 2.362 local terms energy: -73.600801 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -16.879 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -402.249671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.249671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.249671 (E_RNA) where: Base-Base interactions energy: -273.034 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.132 local terms energy: -129.083184 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -385.977224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.977224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.977224 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.074 local terms energy: -132.844500 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -319.863220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.863220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.863220 (E_RNA) where: Base-Base interactions energy: -214.659 where: short stacking energy: -92.818 Base-Backbone interact. energy: 1.818 local terms energy: -107.022132 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -24.458 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -331.308281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.308281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.308281 (E_RNA) where: Base-Base interactions energy: -214.082 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.666 local terms energy: -116.560552 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -232.553538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.553538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.553538 (E_RNA) where: Base-Base interactions energy: -127.640 where: short stacking energy: -76.282 Base-Backbone interact. energy: -0.098 local terms energy: -104.815775 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -163.021409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.021409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.021409 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.151 local terms energy: -90.716526 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -16.317 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -126.921885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.921885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.921885 (E_RNA) where: Base-Base interactions energy: -56.929 where: short stacking energy: -40.916 Base-Backbone interact. energy: -0.158 local terms energy: -69.835160 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -128.852773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.852773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.852773 (E_RNA) where: Base-Base interactions energy: -57.510 where: short stacking energy: -32.950 Base-Backbone interact. energy: 0.016 local terms energy: -71.358197 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -109.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.022495 (E_RNA) where: Base-Base interactions energy: -41.803 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.115 local terms energy: -67.103978 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -1.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -113.619015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619015 (E_RNA) where: Base-Base interactions energy: -50.957 where: short stacking energy: -33.325 Base-Backbone interact. energy: 0.869 local terms energy: -63.530282 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -382.481889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.481889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.481889 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.010 local terms energy: -124.366414 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.450 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -387.938633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.938633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.938633 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.148 local terms energy: -125.699212 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -350.608769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608769 (E_RNA) where: Base-Base interactions energy: -235.657 where: short stacking energy: -98.983 Base-Backbone interact. energy: -0.853 local terms energy: -114.098086 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -32.415 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: 28 Temperature: 1.050000 Total energy: -327.993226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.993226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.993226 (E_RNA) where: Base-Base interactions energy: -220.406 where: short stacking energy: -84.989 Base-Backbone interact. energy: 0.269 local terms energy: -107.855729 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -227.776728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.776728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.776728 (E_RNA) where: Base-Base interactions energy: -132.089 where: short stacking energy: -78.999 Base-Backbone interact. energy: 1.229 local terms energy: -96.916892 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -18.652 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -180.706668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.706668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.706668 (E_RNA) where: Base-Base interactions energy: -94.141 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.184 local terms energy: -86.381566 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -16.606 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: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -122.154850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.154850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.154850 (E_RNA) where: Base-Base interactions energy: -41.921 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.159 local terms energy: -80.074411 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -8.198 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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -124.864261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.864261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.864261 (E_RNA) where: Base-Base interactions energy: -48.830 where: short stacking energy: -48.375 Base-Backbone interact. energy: 0.747 local terms energy: -76.781762 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -15.482 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -111.916795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.916795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.916795 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -32.673 Base-Backbone interact. energy: -0.015 local terms energy: -72.741341 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -106.786527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786527 (E_RNA) where: Base-Base interactions energy: -43.470 where: short stacking energy: -43.470 Base-Backbone interact. energy: -0.171 local terms energy: -63.145179 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -7.638 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -389.207898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.207898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.207898 (E_RNA) where: Base-Base interactions energy: -261.382 where: short stacking energy: -117.491 Base-Backbone interact. energy: -0.009 local terms energy: -127.816594 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -385.068005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.068005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.068005 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.700 local terms energy: -120.775489 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.695 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -338.284616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.284616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284616 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.947 local terms energy: -107.931149 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -33.848 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: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -339.916660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.916660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.916660 (E_RNA) where: Base-Base interactions energy: -224.798 where: short stacking energy: -98.871 Base-Backbone interact. energy: 0.921 local terms energy: -116.038856 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -227.111370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.111370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111370 (E_RNA) where: Base-Base interactions energy: -135.822 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.905 local terms energy: -90.384804 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -153.176541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.176541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.176541 (E_RNA) where: Base-Base interactions energy: -78.581 where: short stacking energy: -40.536 Base-Backbone interact. energy: -0.265 local terms energy: -74.330339 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -9.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -126.701928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.701928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.701928 (E_RNA) where: Base-Base interactions energy: -52.520 where: short stacking energy: -52.520 Base-Backbone interact. energy: -1.288 local terms energy: -72.893097 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -119.736472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.736472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.736472 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -34.506 Base-Backbone interact. energy: -0.669 local terms energy: -76.601445 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: 2.920 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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -149.469688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.469688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.469688 (E_RNA) where: Base-Base interactions energy: -82.039 where: short stacking energy: -44.017 Base-Backbone interact. energy: -0.391 local terms energy: -67.039311 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -14.759 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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -101.442852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.442852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.442852 (E_RNA) where: Base-Base interactions energy: -25.443 where: short stacking energy: -22.887 Base-Backbone interact. energy: -2.417 local terms energy: -73.583584 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -390.570708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.570708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.570708 (E_RNA) where: Base-Base interactions energy: -268.427 where: short stacking energy: -120.180 Base-Backbone interact. energy: -0.005 local terms energy: -122.138125 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -38.071 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: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -387.272616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.272616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.272616 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.001 local terms energy: -125.650086 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -332.050810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.050810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.050810 (E_RNA) where: Base-Base interactions energy: -226.730 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.273 local terms energy: -105.046912 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -29.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -324.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.076565 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.246 local terms energy: -105.997520 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -226.200456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.200456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.200456 (E_RNA) where: Base-Base interactions energy: -143.717 where: short stacking energy: -70.308 Base-Backbone interact. energy: -0.725 local terms energy: -81.759060 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -13.513 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -147.112482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.112482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.112482 (E_RNA) where: Base-Base interactions energy: -67.989 where: short stacking energy: -34.866 Base-Backbone interact. energy: 1.631 local terms energy: -80.754049 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -146.263528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.263528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.263528 (E_RNA) where: Base-Base interactions energy: -72.463 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.099 local terms energy: -73.701533 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -116.291207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.291207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.291207 (E_RNA) where: Base-Base interactions energy: -33.428 where: short stacking energy: -32.856 Base-Backbone interact. energy: 0.185 local terms energy: -83.048295 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.161 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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -121.012663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.012663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.012663 (E_RNA) where: Base-Base interactions energy: -53.777 where: short stacking energy: -41.620 Base-Backbone interact. energy: -0.239 local terms energy: -66.996560 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -113.578212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.578212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.578212 (E_RNA) where: Base-Base interactions energy: -38.102 where: short stacking energy: -25.998 Base-Backbone interact. energy: -0.438 local terms energy: -75.037541 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -388.531824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.531824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.531824 (E_RNA) where: Base-Base interactions energy: -260.623 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.036 local terms energy: -127.872135 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -398.493292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.493292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.493292 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -115.535 Base-Backbone interact. energy: -0.008 local terms energy: -127.990277 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -333.427879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.427879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.427879 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -92.419 Base-Backbone interact. energy: -0.514 local terms energy: -97.871221 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -327.229157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.229157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.229157 (E_RNA) where: Base-Base interactions energy: -219.223 where: short stacking energy: -111.080 Base-Backbone interact. energy: -0.058 local terms energy: -107.947705 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -29.853 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -223.020199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.020199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.020199 (E_RNA) where: Base-Base interactions energy: -124.383 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.151 local terms energy: -98.486516 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -134.858198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.858198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.858198 (E_RNA) where: Base-Base interactions energy: -56.990 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.124 local terms energy: -77.744325 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -135.424529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.424529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.424529 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -40.980 Base-Backbone interact. energy: -1.988 local terms energy: -64.958414 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -115.986435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.986435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986435 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -38.295 Base-Backbone interact. energy: -0.163 local terms energy: -71.147735 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -11.525 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: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -103.790020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.790020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.790020 (E_RNA) where: Base-Base interactions energy: -39.943 where: short stacking energy: -31.772 Base-Backbone interact. energy: -0.347 local terms energy: -63.500162 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -121.178123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.178123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.178123 (E_RNA) where: Base-Base interactions energy: -52.283 where: short stacking energy: -44.819 Base-Backbone interact. energy: -0.159 local terms energy: -68.735902 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -388.679030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.679030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.679030 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -117.983 Base-Backbone interact. energy: -1.246 local terms energy: -124.220713 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -385.065798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.065798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.065798 (E_RNA) where: Base-Base interactions energy: -259.605 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.017 local terms energy: -125.444404 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -328.966236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.966236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.966236 (E_RNA) where: Base-Base interactions energy: -213.682 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.143 local terms energy: -115.140906 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -29.656 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: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -318.298191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298191 (E_RNA) where: Base-Base interactions energy: -214.251 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.036 local terms energy: -104.011608 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -226.235826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.235826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.235826 (E_RNA) where: Base-Base interactions energy: -127.884 where: short stacking energy: -68.380 Base-Backbone interact. energy: 0.078 local terms energy: -98.430043 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -146.965131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.965131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.965131 (E_RNA) where: Base-Base interactions energy: -57.964 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.293 local terms energy: -88.708556 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -15.110 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: 32 Temperature: 1.200000 Total energy: -124.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.765245 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -39.485 Base-Backbone interact. energy: 2.216 local terms energy: -80.462976 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -121.421399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.421399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.421399 (E_RNA) where: Base-Base interactions energy: -48.333 where: short stacking energy: -44.393 Base-Backbone interact. energy: -0.516 local terms energy: -72.572114 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -110.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.255154 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -27.990 Base-Backbone interact. energy: -0.111 local terms energy: -79.094405 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -0.745 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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -115.255155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.255155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.255155 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -32.808 Base-Backbone interact. energy: -0.364 local terms energy: -66.700542 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -0.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -393.940529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.940529 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.633 local terms energy: -130.510557 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -37.893 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: 33 Temperature: 0.950000 Total energy: -378.758031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758031 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.029 local terms energy: -117.724171 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -348.128626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.128626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128626 (E_RNA) where: Base-Base interactions energy: -238.473 where: short stacking energy: -106.605 Base-Backbone interact. energy: -0.085 local terms energy: -109.571531 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -327.902177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.902177 (E_RNA) where: Base-Base interactions energy: -210.152 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.125 local terms energy: -117.625165 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -32.835 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: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -243.617557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.617557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.617557 (E_RNA) where: Base-Base interactions energy: -145.877 where: short stacking energy: -80.129 Base-Backbone interact. energy: -0.907 local terms energy: -96.834069 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -22.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -142.994348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.994348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.994348 (E_RNA) where: Base-Base interactions energy: -60.957 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.137 local terms energy: -81.900244 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.896 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: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -142.697379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.697379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.697379 (E_RNA) where: Base-Base interactions energy: -68.476 where: short stacking energy: -50.700 Base-Backbone interact. energy: -0.930 local terms energy: -73.291025 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -12.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -139.633936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.633936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.633936 (E_RNA) where: Base-Base interactions energy: -67.457 where: short stacking energy: -41.694 Base-Backbone interact. energy: 1.101 local terms energy: -73.278244 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -5.194 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -120.404108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.404108 (E_RNA) where: Base-Base interactions energy: -48.577 where: short stacking energy: -37.018 Base-Backbone interact. energy: -0.401 local terms energy: -71.425705 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -116.577714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.577714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.577714 (E_RNA) where: Base-Base interactions energy: -45.863 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.382 local terms energy: -70.332575 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -389.834339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.834339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.834339 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -110.835 Base-Backbone interact. energy: -1.047 local terms energy: -126.448041 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -33.371 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: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -382.381100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.381100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.381100 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -118.835 Base-Backbone interact. energy: -1.147 local terms energy: -125.425473 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -37.873 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: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -369.443751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443751 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.026 local terms energy: -125.256065 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -312.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.577422 (E_RNA) where: Base-Base interactions energy: -214.203 where: short stacking energy: -82.290 Base-Backbone interact. energy: -0.106 local terms energy: -98.268627 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -13.788 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -236.707436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.707436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.707436 (E_RNA) where: Base-Base interactions energy: -144.544 where: short stacking energy: -79.501 Base-Backbone interact. energy: 0.618 local terms energy: -92.781262 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -21.811 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -142.275969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.275969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.275969 (E_RNA) where: Base-Base interactions energy: -48.401 where: short stacking energy: -45.908 Base-Backbone interact. energy: 0.958 local terms energy: -94.833011 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -139.541248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541248 (E_RNA) where: Base-Base interactions energy: -59.838 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.285 local terms energy: -79.418403 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -9.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -122.811274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811274 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -37.527 Base-Backbone interact. energy: 0.621 local terms energy: -80.237929 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -15.305 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: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -121.985693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.985693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.985693 (E_RNA) where: Base-Base interactions energy: -49.819 where: short stacking energy: -49.772 Base-Backbone interact. energy: 1.481 local terms energy: -73.648220 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -121.957627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.957627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.957627 (E_RNA) where: Base-Base interactions energy: -44.345 where: short stacking energy: -29.573 Base-Backbone interact. energy: -1.183 local terms energy: -76.429856 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -390.897176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.897176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.897176 (E_RNA) where: Base-Base interactions energy: -259.500 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.589 local terms energy: -130.808282 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -383.077568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.077568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.077568 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.640 local terms energy: -118.622306 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -366.701354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.701354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.701354 (E_RNA) where: Base-Base interactions energy: -247.012 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.590 local terms energy: -119.099642 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -320.015998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.015998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.015998 (E_RNA) where: Base-Base interactions energy: -204.533 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.849 local terms energy: -114.634012 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -24.845 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: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -229.222834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.222834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.222834 (E_RNA) where: Base-Base interactions energy: -127.593 where: short stacking energy: -70.591 Base-Backbone interact. energy: -0.260 local terms energy: -101.370022 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -140.347873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.347873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.347873 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -48.127 Base-Backbone interact. energy: -0.436 local terms energy: -81.028499 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -118.604101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.604101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.604101 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.141 local terms energy: -78.104506 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -112.694989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.694989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.694989 (E_RNA) where: Base-Base interactions energy: -36.841 where: short stacking energy: -31.289 Base-Backbone interact. energy: 0.600 local terms energy: -76.454692 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -126.102092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.102092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.102092 (E_RNA) where: Base-Base interactions energy: -48.488 where: short stacking energy: -35.434 Base-Backbone interact. energy: 0.228 local terms energy: -77.841689 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -13.142 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -114.176236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.176236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.176236 (E_RNA) where: Base-Base interactions energy: -50.022 where: short stacking energy: -38.157 Base-Backbone interact. energy: 3.325 local terms energy: -67.478827 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -5.969 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -392.372611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.372611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.372611 (E_RNA) where: Base-Base interactions energy: -261.685 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.037 local terms energy: -130.650851 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.527 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -389.585580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.585580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.585580 (E_RNA) where: Base-Base interactions energy: -257.607 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.485 local terms energy: -131.493418 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.080 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -382.215225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.215225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.215225 (E_RNA) where: Base-Base interactions energy: -256.809 where: short stacking energy: -109.298 Base-Backbone interact. energy: -0.318 local terms energy: -125.088137 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -33.698 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -323.055141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.055141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.055141 (E_RNA) where: Base-Base interactions energy: -206.271 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.433 local terms energy: -116.351749 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.726 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -261.428712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.428712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.428712 (E_RNA) where: Base-Base interactions energy: -157.577 where: short stacking energy: -86.630 Base-Backbone interact. energy: 1.282 local terms energy: -105.134099 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -18.298 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: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -136.618692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.618692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.618692 (E_RNA) where: Base-Base interactions energy: -55.328 where: short stacking energy: -50.690 Base-Backbone interact. energy: 0.248 local terms energy: -81.538095 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -138.951038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.951038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.951038 (E_RNA) where: Base-Base interactions energy: -56.373 where: short stacking energy: -56.373 Base-Backbone interact. energy: -0.133 local terms energy: -82.444262 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -118.342023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.342023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.342023 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -31.940 Base-Backbone interact. energy: -0.465 local terms energy: -72.827894 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -3.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -114.454274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.454274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.454274 (E_RNA) where: Base-Base interactions energy: -37.880 where: short stacking energy: -25.811 Base-Backbone interact. energy: -0.490 local terms energy: -76.083769 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -1.229 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: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -124.977786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.977786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.977786 (E_RNA) where: Base-Base interactions energy: -54.534 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.093 local terms energy: -70.351443 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -395.961028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.961028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.961028 (E_RNA) where: Base-Base interactions energy: -270.600 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.670 local terms energy: -124.691017 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -39.584 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -386.778097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.778097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.778097 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.414 local terms energy: -119.316769 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -375.009983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.009983 (E_RNA) where: Base-Base interactions energy: -252.312 where: short stacking energy: -120.967 Base-Backbone interact. energy: -0.001 local terms energy: -122.697104 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -39.243 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -334.137375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137375 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.045 local terms energy: -106.964728 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -243.129742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.129742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.129742 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -79.266 Base-Backbone interact. energy: -0.677 local terms energy: -93.601134 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -135.960904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.960904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.960904 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -41.781 Base-Backbone interact. energy: -0.348 local terms energy: -86.381661 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -143.177608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.177608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.177608 (E_RNA) where: Base-Base interactions energy: -62.690 where: short stacking energy: -44.526 Base-Backbone interact. energy: -1.147 local terms energy: -79.341117 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -2.162 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -131.181516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.181516 (E_RNA) where: Base-Base interactions energy: -56.832 where: short stacking energy: -41.258 Base-Backbone interact. energy: 0.802 local terms energy: -75.150940 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -112.695876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.695876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.695876 (E_RNA) where: Base-Base interactions energy: -43.527 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.416 local terms energy: -68.752978 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -112.202586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.202586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.202586 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -37.612 Base-Backbone interact. energy: -0.266 local terms energy: -70.397810 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: 2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -385.401138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401138 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.226 local terms energy: -122.550147 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -386.810553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.810553 (E_RNA) where: Base-Base interactions energy: -258.957 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.282 local terms energy: -127.572123 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -319.086590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.086590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.086590 (E_RNA) where: Base-Base interactions energy: -223.035 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.015 local terms energy: -96.037235 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -369.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.817904 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -115.132 Base-Backbone interact. energy: -0.361 local terms energy: -116.326936 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -240.296606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.296606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.296606 (E_RNA) where: Base-Base interactions energy: -154.410 where: short stacking energy: -66.297 Base-Backbone interact. energy: -0.246 local terms energy: -85.640240 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -139.324852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.324852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.324852 (E_RNA) where: Base-Base interactions energy: -53.322 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.507 local terms energy: -85.495465 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -7.086 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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -160.154584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.154584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.154584 (E_RNA) where: Base-Base interactions energy: -77.674 where: short stacking energy: -56.737 Base-Backbone interact. energy: -0.255 local terms energy: -82.225815 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -142.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.096335 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.098 local terms energy: -72.236650 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -114.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.164148 (E_RNA) where: Base-Base interactions energy: -38.279 where: short stacking energy: -34.348 Base-Backbone interact. energy: -0.261 local terms energy: -75.623903 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -3.699 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -116.113538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.113538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.113538 (E_RNA) where: Base-Base interactions energy: -41.174 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.094 local terms energy: -74.845776 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -388.004869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.004869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.004869 (E_RNA) where: Base-Base interactions energy: -265.606 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.084 local terms energy: -122.314736 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.071 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -377.124306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.124306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.124306 (E_RNA) where: Base-Base interactions energy: -253.042 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.003 local terms energy: -124.079962 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -343.416383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.416383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.416383 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -103.973 Base-Backbone interact. energy: -0.047 local terms energy: -115.854338 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -373.360415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360415 (E_RNA) where: Base-Base interactions energy: -252.391 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.454 local terms energy: -120.515318 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -245.884549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.884549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.884549 (E_RNA) where: Base-Base interactions energy: -152.608 where: short stacking energy: -59.577 Base-Backbone interact. energy: -0.506 local terms energy: -92.770557 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -19.042 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: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -216.925366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.925366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.925366 (E_RNA) where: Base-Base interactions energy: -133.840 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.550 local terms energy: -82.534677 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -12.727 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: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -129.728082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.728082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.728082 (E_RNA) where: Base-Base interactions energy: -56.478 where: short stacking energy: -46.216 Base-Backbone interact. energy: -0.278 local terms energy: -72.972257 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -8.456 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -120.504805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.504805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.504805 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -41.354 Base-Backbone interact. energy: -0.978 local terms energy: -72.185133 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -120.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.529496 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -34.712 Base-Backbone interact. energy: -1.111 local terms energy: -62.770460 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 2.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -102.832160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.832160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.832160 (E_RNA) where: Base-Base interactions energy: -37.919 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.694 local terms energy: -64.219447 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -11.825 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -6.199 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: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -398.886077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.886077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.886077 (E_RNA) where: Base-Base interactions energy: -271.056 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.595 local terms energy: -127.234775 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -18.914 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -383.697830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.697830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.697830 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -110.891 Base-Backbone interact. energy: -0.036 local terms energy: -131.507399 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.624 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -393.323884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323884 (E_RNA) where: Base-Base interactions energy: -268.787 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.081 local terms energy: -124.456337 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -33.860 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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -337.378851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.378851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.378851 (E_RNA) where: Base-Base interactions energy: -222.551 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.128 local terms energy: -114.700457 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -246.825204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.825204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.825204 (E_RNA) where: Base-Base interactions energy: -152.692 where: short stacking energy: -66.685 Base-Backbone interact. energy: -2.036 local terms energy: -92.096989 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -256.622773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.622773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.622773 (E_RNA) where: Base-Base interactions energy: -169.235 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.055 local terms energy: -87.332502 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -16.340 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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -134.440726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.440726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.440726 (E_RNA) where: Base-Base interactions energy: -55.032 where: short stacking energy: -50.623 Base-Backbone interact. energy: 3.392 local terms energy: -82.800072 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -120.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.427969 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.103 local terms energy: -76.254498 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -147.559149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.559149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.559149 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -40.581 Base-Backbone interact. energy: -0.460 local terms energy: -77.989061 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -108.822803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.822803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.822803 (E_RNA) where: Base-Base interactions energy: -33.306 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.190 local terms energy: -75.326302 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -8.161 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: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -400.935888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.935888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.935888 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -128.201 Base-Backbone interact. energy: -0.591 local terms energy: -124.753131 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -377.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.776891 (E_RNA) where: Base-Base interactions energy: -254.492 where: short stacking energy: -116.271 Base-Backbone interact. energy: 0.019 local terms energy: -123.303881 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -375.647079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.647079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.647079 (E_RNA) where: Base-Base interactions energy: -255.638 where: short stacking energy: -112.859 Base-Backbone interact. energy: -0.295 local terms energy: -119.713842 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.885 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -339.440976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.440976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.440976 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -101.167 Base-Backbone interact. energy: -0.555 local terms energy: -109.550629 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -28.118 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -261.762871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.762871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.762871 (E_RNA) where: Base-Base interactions energy: -170.950 where: short stacking energy: -72.914 Base-Backbone interact. energy: -0.205 local terms energy: -90.607255 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -13.527 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: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -249.479181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.479181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.479181 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.203 local terms energy: -95.193698 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -14.550 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -149.187904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.187904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.187904 (E_RNA) where: Base-Base interactions energy: -72.205 where: short stacking energy: -43.862 Base-Backbone interact. energy: -1.189 local terms energy: -75.793026 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -121.561136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.561136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.561136 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -41.913 Base-Backbone interact. energy: -0.336 local terms energy: -67.576697 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -113.876035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.876035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.876035 (E_RNA) where: Base-Base interactions energy: -46.289 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.132 local terms energy: -67.455854 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -5.016 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -109.526320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.526320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.526320 (E_RNA) where: Base-Base interactions energy: -37.305 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.666 local terms energy: -71.555771 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -385.622810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.622810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.622810 (E_RNA) where: Base-Base interactions energy: -255.496 where: short stacking energy: -109.939 Base-Backbone interact. energy: -1.013 local terms energy: -129.113910 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.990 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: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -394.570666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.570666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.570666 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -117.197 Base-Backbone interact. energy: 0.007 local terms energy: -123.531816 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -372.442379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.442379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.442379 (E_RNA) where: Base-Base interactions energy: -248.501 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.403 local terms energy: -123.537547 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -317.822326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.822326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.822326 (E_RNA) where: Base-Base interactions energy: -213.845 where: short stacking energy: -94.494 Base-Backbone interact. energy: -0.270 local terms energy: -103.707482 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -12.264 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -260.478297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.478297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.478297 (E_RNA) where: Base-Base interactions energy: -168.792 where: short stacking energy: -72.073 Base-Backbone interact. energy: -1.562 local terms energy: -90.123804 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -231.393670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.393670 (E_RNA) where: Base-Base interactions energy: -141.953 where: short stacking energy: -67.603 Base-Backbone interact. energy: 0.025 local terms energy: -89.465290 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -15.297 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -122.877071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.877071 (E_RNA) where: Base-Base interactions energy: -47.070 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.073 local terms energy: -75.734128 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -150.712092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.712092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.712092 (E_RNA) where: Base-Base interactions energy: -75.610 where: short stacking energy: -38.127 Base-Backbone interact. energy: -2.222 local terms energy: -72.879869 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -119.575465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.575465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.575465 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.658 local terms energy: -75.981580 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -105.767827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.767827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767827 (E_RNA) where: Base-Base interactions energy: -38.461 where: short stacking energy: -28.994 Base-Backbone interact. energy: -0.730 local terms energy: -66.576817 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -6.873 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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -397.583501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.583501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.583501 (E_RNA) where: Base-Base interactions energy: -274.060 where: short stacking energy: -127.080 Base-Backbone interact. energy: -0.034 local terms energy: -123.489802 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -397.675526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.675526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.675526 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.224 local terms energy: -126.053973 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.585 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -380.007023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.007023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.007023 (E_RNA) where: Base-Base interactions energy: -253.283 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.486 local terms energy: -126.238298 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -352.593275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.593275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.593275 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.373 local terms energy: -119.759926 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -258.187202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.187202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.187202 (E_RNA) where: Base-Base interactions energy: -171.599 where: short stacking energy: -73.366 Base-Backbone interact. energy: -1.025 local terms energy: -85.563138 where: bonds (distance) C4'-P energy: -10.535 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -208.439943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.439943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.439943 (E_RNA) where: Base-Base interactions energy: -108.774 where: short stacking energy: -54.339 Base-Backbone interact. energy: -0.839 local terms energy: -98.827180 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -11.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -148.314359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.314359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.314359 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -35.107 Base-Backbone interact. energy: 0.748 local terms energy: -76.244719 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -137.131854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.131854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.131854 (E_RNA) where: Base-Base interactions energy: -50.288 where: short stacking energy: -42.930 Base-Backbone interact. energy: -0.769 local terms energy: -86.075302 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -115.690193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.690193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.690193 (E_RNA) where: Base-Base interactions energy: -41.373 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.476 local terms energy: -73.841058 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -2.075 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: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -107.387664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387664 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -21.817 Base-Backbone interact. energy: -0.659 local terms energy: -66.407731 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: 4.527 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -385.089790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.089790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.089790 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -116.770 Base-Backbone interact. energy: -0.020 local terms energy: -123.180095 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -383.369977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369977 (E_RNA) where: Base-Base interactions energy: -261.057 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.010 local terms energy: -122.303780 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -380.478364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.478364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.478364 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -118.762 Base-Backbone interact. energy: -1.529 local terms energy: -113.015095 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -337.836573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.836573 (E_RNA) where: Base-Base interactions energy: -231.316 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.098 local terms energy: -106.422569 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -269.864000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.864000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.864000 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.291 local terms energy: -89.348144 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -11.239 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -209.769974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.769974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769974 (E_RNA) where: Base-Base interactions energy: -126.087 where: short stacking energy: -75.072 Base-Backbone interact. energy: -0.393 local terms energy: -83.290051 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -151.972902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.972902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.972902 (E_RNA) where: Base-Base interactions energy: -79.713 where: short stacking energy: -43.863 Base-Backbone interact. energy: 2.041 local terms energy: -74.301247 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.696 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -120.104357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.104357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.104357 (E_RNA) where: Base-Base interactions energy: -44.416 where: short stacking energy: -44.416 Base-Backbone interact. energy: -0.336 local terms energy: -75.352168 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -5.908 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -116.218149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218149 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -43.289 Base-Backbone interact. energy: -0.130 local terms energy: -71.400280 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -101.922833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.922833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.922833 (E_RNA) where: Base-Base interactions energy: -32.945 where: short stacking energy: -32.899 Base-Backbone interact. energy: -0.796 local terms energy: -68.182055 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -7.917 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: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -388.215851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.215851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215851 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.011 local terms energy: -125.597778 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -34.090 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -376.948922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.948922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.948922 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -112.894 Base-Backbone interact. energy: -0.711 local terms energy: -124.321611 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -378.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.245473 (E_RNA) where: Base-Base interactions energy: -248.642 where: short stacking energy: -110.106 Base-Backbone interact. energy: -0.075 local terms energy: -129.528944 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -332.513157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.513157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.513157 (E_RNA) where: Base-Base interactions energy: -224.050 where: short stacking energy: -92.306 Base-Backbone interact. energy: -0.842 local terms energy: -107.621165 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -27.991 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -249.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.390013 (E_RNA) where: Base-Base interactions energy: -152.830 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.633 local terms energy: -95.926920 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -150.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.245473 (E_RNA) where: Base-Base interactions energy: -69.340 where: short stacking energy: -48.475 Base-Backbone interact. energy: -0.082 local terms energy: -80.822857 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -6.254 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -222.355424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.355424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.355424 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -64.194 Base-Backbone interact. energy: -1.578 local terms energy: -82.399689 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -15.559 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -121.880384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.880384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.880384 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.412 local terms energy: -80.060659 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -4.724 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: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -118.829905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.829905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.829905 (E_RNA) where: Base-Base interactions energy: -56.398 where: short stacking energy: -42.521 Base-Backbone interact. energy: 2.552 local terms energy: -64.983753 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -116.262822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262822 (E_RNA) where: Base-Base interactions energy: -27.191 where: short stacking energy: -27.191 Base-Backbone interact. energy: -1.246 local terms energy: -87.826621 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -396.934598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.934598 (E_RNA) where: Base-Base interactions energy: -271.077 where: short stacking energy: -123.884 Base-Backbone interact. energy: -0.243 local terms energy: -125.615276 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -21.212 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -382.698897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.698897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.698897 (E_RNA) where: Base-Base interactions energy: -260.346 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.048 local terms energy: -122.304722 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -381.217860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217860 (E_RNA) where: Base-Base interactions energy: -257.471 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.255 local terms energy: -123.491511 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.371 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: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -335.908115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.908115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908115 (E_RNA) where: Base-Base interactions energy: -230.553 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.163 local terms energy: -105.191816 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -273.944791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.944791 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -80.301 Base-Backbone interact. energy: -2.467 local terms energy: -92.690342 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -13.206 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -154.782908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.782908 (E_RNA) where: Base-Base interactions energy: -64.541 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.295 local terms energy: -89.947618 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -213.253954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.253954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.253954 (E_RNA) where: Base-Base interactions energy: -143.999 where: short stacking energy: -63.053 Base-Backbone interact. energy: 1.299 local terms energy: -70.554191 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -125.707230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.707230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.707230 (E_RNA) where: Base-Base interactions energy: -45.034 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.680 local terms energy: -79.993195 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -11.153 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -118.393128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.393128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.393128 (E_RNA) where: Base-Base interactions energy: -51.557 where: short stacking energy: -41.266 Base-Backbone interact. energy: -1.228 local terms energy: -65.607741 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -114.526441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.526441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.526441 (E_RNA) where: Base-Base interactions energy: -35.583 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.194 local terms energy: -78.749984 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -401.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.663649 (E_RNA) where: Base-Base interactions energy: -270.220 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.631 local terms energy: -130.812056 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -392.406490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.406490 (E_RNA) where: Base-Base interactions energy: -267.822 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.002 local terms energy: -124.582571 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -383.681687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.681687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.681687 (E_RNA) where: Base-Base interactions energy: -258.169 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.243 local terms energy: -125.269399 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -321.079293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.079293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.079293 (E_RNA) where: Base-Base interactions energy: -218.193 where: short stacking energy: -92.143 Base-Backbone interact. energy: -0.032 local terms energy: -102.855061 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -280.263353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.263353 (E_RNA) where: Base-Base interactions energy: -186.368 where: short stacking energy: -76.593 Base-Backbone interact. energy: 3.833 local terms energy: -97.727789 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -209.373594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.373594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.373594 (E_RNA) where: Base-Base interactions energy: -123.870 where: short stacking energy: -63.295 Base-Backbone interact. energy: 0.084 local terms energy: -85.587158 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -12.363 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -123.241747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.241747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.241747 (E_RNA) where: Base-Base interactions energy: -45.649 where: short stacking energy: -37.623 Base-Backbone interact. energy: 0.836 local terms energy: -78.428616 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -1.165 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: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -122.933512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.933512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.933512 (E_RNA) where: Base-Base interactions energy: -50.005 where: short stacking energy: -28.907 Base-Backbone interact. energy: -1.385 local terms energy: -71.543755 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -4.106 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -126.038151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.038151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.038151 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -44.254 Base-Backbone interact. energy: -0.747 local terms energy: -76.054428 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -12.946 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -112.969510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.969510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.969510 (E_RNA) where: Base-Base interactions energy: -46.589 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.431 local terms energy: -65.949134 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -1.523 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -394.033851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.033851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.033851 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.004 local terms energy: -133.314897 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.466 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: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -398.073024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.073024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.073024 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.576 local terms energy: -130.343889 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.757 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -379.581436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.581436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.581436 (E_RNA) where: Base-Base interactions energy: -265.552 where: short stacking energy: -121.503 Base-Backbone interact. energy: -0.024 local terms energy: -114.005631 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -33.803 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: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -330.967296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.967296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967296 (E_RNA) where: Base-Base interactions energy: -211.582 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.120 local terms energy: -119.265257 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -30.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -265.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.045379 (E_RNA) where: Base-Base interactions energy: -161.982 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.180 local terms energy: -102.883634 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -197.241681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.241681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.241681 (E_RNA) where: Base-Base interactions energy: -107.777 where: short stacking energy: -62.900 Base-Backbone interact. energy: 0.624 local terms energy: -90.088895 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -122.426898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.426898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.426898 (E_RNA) where: Base-Base interactions energy: -46.033 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.107 local terms energy: -76.287260 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: 4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -147.430498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.430498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.430498 (E_RNA) where: Base-Base interactions energy: -58.549 where: short stacking energy: -56.959 Base-Backbone interact. energy: -0.920 local terms energy: -87.962129 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -8.348 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: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -126.498993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.498993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.498993 (E_RNA) where: Base-Base interactions energy: -61.637 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.313 local terms energy: -64.548996 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -130.232887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.232887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.232887 (E_RNA) where: Base-Base interactions energy: -54.004 where: short stacking energy: -41.114 Base-Backbone interact. energy: -0.058 local terms energy: -76.170203 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -395.131120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.131120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131120 (E_RNA) where: Base-Base interactions energy: -269.774 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.922 local terms energy: -124.434746 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -387.617656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.617656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.617656 (E_RNA) where: Base-Base interactions energy: -260.342 where: short stacking energy: -117.518 Base-Backbone interact. energy: -2.309 local terms energy: -124.966724 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -372.527032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.527032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.527032 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.144 local terms energy: -111.728682 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -30.931 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -349.483604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.483604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.483604 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -90.442 Base-Backbone interact. energy: -0.142 local terms energy: -121.139028 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -16.148 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -292.847816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.847816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.847816 (E_RNA) where: Base-Base interactions energy: -195.541 where: short stacking energy: -84.610 Base-Backbone interact. energy: -0.381 local terms energy: -96.925427 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -25.955 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: 49 Temperature: 1.150000 Total energy: -128.766710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.766710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.766710 (E_RNA) where: Base-Base interactions energy: -46.912 where: short stacking energy: -44.742 Base-Backbone interact. energy: -0.202 local terms energy: -81.653167 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -6.248 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: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -126.422629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.422629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.422629 (E_RNA) where: Base-Base interactions energy: -48.113 where: short stacking energy: -38.713 Base-Backbone interact. energy: -1.932 local terms energy: -76.378090 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -130.399936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.399936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.399936 (E_RNA) where: Base-Base interactions energy: -56.229 where: short stacking energy: -36.035 Base-Backbone interact. energy: 0.270 local terms energy: -74.440770 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -5.763 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: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -117.408148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.408148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.408148 (E_RNA) where: Base-Base interactions energy: -45.419 where: short stacking energy: -45.419 Base-Backbone interact. energy: 1.111 local terms energy: -73.100083 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -117.696312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.696312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.696312 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -42.472 Base-Backbone interact. energy: -0.422 local terms energy: -70.566794 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -395.960645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.960645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.960645 (E_RNA) where: Base-Base interactions energy: -268.459 where: short stacking energy: -120.835 Base-Backbone interact. energy: -0.078 local terms energy: -127.424471 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.210 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: 50 Temperature: 0.950000 Total energy: -371.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072327 (E_RNA) where: Base-Base interactions energy: -251.582 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.040 local terms energy: -119.450811 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -35.585 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: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -344.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.731944 (E_RNA) where: Base-Base interactions energy: -228.594 where: short stacking energy: -91.546 Base-Backbone interact. energy: -0.003 local terms energy: -116.135551 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -374.145591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.145591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.145591 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.385 local terms energy: -128.378143 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -303.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.478897 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -87.889 Base-Backbone interact. energy: 0.431 local terms energy: -95.567796 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -140.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.179501 (E_RNA) where: Base-Base interactions energy: -49.888 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.773 local terms energy: -89.518385 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -14.567 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -132.039825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.039825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.039825 (E_RNA) where: Base-Base interactions energy: -48.094 where: short stacking energy: -39.838 Base-Backbone interact. energy: -0.717 local terms energy: -83.229151 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -129.463112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.463112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.463112 (E_RNA) where: Base-Base interactions energy: -51.946 where: short stacking energy: -40.855 Base-Backbone interact. energy: -0.109 local terms energy: -77.408214 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -111.082464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.082464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.082464 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -34.386 Base-Backbone interact. energy: 0.457 local terms energy: -74.988069 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: 3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -101.836900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.836900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.836900 (E_RNA) where: Base-Base interactions energy: -41.389 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.335 local terms energy: -60.112380 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -393.042633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.042633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.042633 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.004 local terms energy: -127.851787 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -388.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.685784 (E_RNA) where: Base-Base interactions energy: -260.579 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.046 local terms energy: -128.060040 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -327.657086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.657086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.657086 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -99.377 Base-Backbone interact. energy: -0.215 local terms energy: -105.711052 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -347.460129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460129 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -108.628 Base-Backbone interact. energy: -0.430 local terms energy: -103.616715 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -298.631310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.631310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631310 (E_RNA) where: Base-Base interactions energy: -205.728 where: short stacking energy: -86.846 Base-Backbone interact. energy: 0.776 local terms energy: -93.679144 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -161.172360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.172360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.172360 (E_RNA) where: Base-Base interactions energy: -80.086 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.212 local terms energy: -80.874905 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -5.639 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -136.510117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.510117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.510117 (E_RNA) where: Base-Base interactions energy: -54.312 where: short stacking energy: -42.219 Base-Backbone interact. energy: -0.187 local terms energy: -82.011051 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -10.934 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -134.655859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.655859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.655859 (E_RNA) where: Base-Base interactions energy: -65.461 where: short stacking energy: -37.494 Base-Backbone interact. energy: -0.181 local terms energy: -69.013797 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -119.409149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.409149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.409149 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -30.363 Base-Backbone interact. energy: -0.303 local terms energy: -67.677652 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -109.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.456806 (E_RNA) where: Base-Base interactions energy: -34.281 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.105 local terms energy: -75.070839 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -9.154 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -385.020029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.020029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.020029 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.238 local terms energy: -111.868014 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -19.528 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -393.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.691083 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -124.068 Base-Backbone interact. energy: -0.475 local terms energy: -128.074981 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -379.872191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.872191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.872191 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.001 local terms energy: -120.495318 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -322.412538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.412538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.412538 (E_RNA) where: Base-Base interactions energy: -217.561 where: short stacking energy: -92.543 Base-Backbone interact. energy: -0.008 local terms energy: -104.843406 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -281.846028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.846028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.846028 (E_RNA) where: Base-Base interactions energy: -193.534 where: short stacking energy: -79.555 Base-Backbone interact. energy: 1.143 local terms energy: -89.455480 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -169.836593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.836593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.836593 (E_RNA) where: Base-Base interactions energy: -85.967 where: short stacking energy: -44.643 Base-Backbone interact. energy: -0.482 local terms energy: -83.386950 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -14.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -144.288470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.288470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.288470 (E_RNA) where: Base-Base interactions energy: -64.967 where: short stacking energy: -38.607 Base-Backbone interact. energy: 0.091 local terms energy: -79.411820 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -135.736016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.736016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.736016 (E_RNA) where: Base-Base interactions energy: -58.963 where: short stacking energy: -39.018 Base-Backbone interact. energy: -0.814 local terms energy: -75.958560 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -120.975934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975934 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -39.744 Base-Backbone interact. energy: 0.546 local terms energy: -79.000636 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -106.883434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.883434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.883434 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -24.930 Base-Backbone interact. energy: -1.582 local terms energy: -64.433953 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -393.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240765 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.001 local terms energy: -128.046165 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -384.037482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037482 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.097 local terms energy: -123.273124 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -393.212166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.212166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.212166 (E_RNA) where: Base-Base interactions energy: -270.339 where: short stacking energy: -119.442 Base-Backbone interact. energy: -1.054 local terms energy: -121.819441 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -292.216878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.216878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.216878 (E_RNA) where: Base-Base interactions energy: -181.664 where: short stacking energy: -71.768 Base-Backbone interact. energy: -0.757 local terms energy: -109.796535 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -313.833241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.833241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.833241 (E_RNA) where: Base-Base interactions energy: -203.829 where: short stacking energy: -91.472 Base-Backbone interact. energy: -0.122 local terms energy: -109.881543 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -181.424758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.424758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424758 (E_RNA) where: Base-Base interactions energy: -88.534 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.128 local terms energy: -92.761952 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -138.125820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.125820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.125820 (E_RNA) where: Base-Base interactions energy: -68.440 where: short stacking energy: -42.940 Base-Backbone interact. energy: -1.793 local terms energy: -67.893092 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -3.013 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: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -123.338217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.338217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.338217 (E_RNA) where: Base-Base interactions energy: -54.052 where: short stacking energy: -45.845 Base-Backbone interact. energy: -0.077 local terms energy: -69.208940 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -115.310451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.310451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.310451 (E_RNA) where: Base-Base interactions energy: -43.108 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.221 local terms energy: -71.981010 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -108.382213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.382213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.382213 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -37.505 Base-Backbone interact. energy: -0.405 local terms energy: -68.234410 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -388.503347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.503347 (E_RNA) where: Base-Base interactions energy: -260.783 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.357 local terms energy: -127.363527 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -372.982376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.982376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.982376 (E_RNA) where: Base-Base interactions energy: -258.003 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.156 local terms energy: -114.823220 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -384.776544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.776544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.776544 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -117.587 Base-Backbone interact. energy: -0.040 local terms energy: -125.596141 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -294.061683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.061683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.061683 (E_RNA) where: Base-Base interactions energy: -200.834 where: short stacking energy: -86.640 Base-Backbone interact. energy: -1.075 local terms energy: -92.152082 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -15.085 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: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -293.166542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.166542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.166542 (E_RNA) where: Base-Base interactions energy: -188.426 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.333 local terms energy: -104.407023 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -27.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -138.188796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188796 (E_RNA) where: Base-Base interactions energy: -52.798 where: short stacking energy: -40.367 Base-Backbone interact. energy: 0.468 local terms energy: -85.859435 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -126.987232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.987232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.987232 (E_RNA) where: Base-Base interactions energy: -48.335 where: short stacking energy: -41.229 Base-Backbone interact. energy: 0.092 local terms energy: -78.743818 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.256 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: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -111.475311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.475311 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -27.851 Base-Backbone interact. energy: -0.209 local terms energy: -70.298655 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -128.382482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.382482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.382482 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -36.619 Base-Backbone interact. energy: 6.551 local terms energy: -72.897268 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -101.355482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.355482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.355482 (E_RNA) where: Base-Base interactions energy: -31.110 where: short stacking energy: -28.151 Base-Backbone interact. energy: 0.563 local terms energy: -70.808806 where: bonds (distance) C4'-P energy: -7.471 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -3.981 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -390.273358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.273358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.273358 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -117.562 Base-Backbone interact. energy: -0.041 local terms energy: -123.033128 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -381.519436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.519436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.519436 (E_RNA) where: Base-Base interactions energy: -256.371 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.050 local terms energy: -125.098868 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -375.737005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.737005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.737005 (E_RNA) where: Base-Base interactions energy: -247.293 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.202 local terms energy: -128.241404 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -19.406 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -297.413512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.413512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.413512 (E_RNA) where: Base-Base interactions energy: -205.603 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.021 local terms energy: -91.788920 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -284.931009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.931009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.931009 (E_RNA) where: Base-Base interactions energy: -189.045 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.215 local terms energy: -95.671585 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -19.803 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: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -148.300692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.300692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.300692 (E_RNA) where: Base-Base interactions energy: -62.990 where: short stacking energy: -53.582 Base-Backbone interact. energy: -0.376 local terms energy: -84.934524 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -8.992 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -128.192749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.192749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.192749 (E_RNA) where: Base-Base interactions energy: -55.789 where: short stacking energy: -28.714 Base-Backbone interact. energy: -0.774 local terms energy: -71.629872 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -14.337 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -115.707753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.707753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.707753 (E_RNA) where: Base-Base interactions energy: -36.340 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.200 local terms energy: -79.167750 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -122.722904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.722904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.722904 (E_RNA) where: Base-Base interactions energy: -49.424 where: short stacking energy: -40.817 Base-Backbone interact. energy: 1.846 local terms energy: -75.144885 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -5.223 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -126.610578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.610578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.610578 (E_RNA) where: Base-Base interactions energy: -48.247 where: short stacking energy: -48.247 Base-Backbone interact. energy: -0.008 local terms energy: -78.355448 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -392.920169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.920169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.920169 (E_RNA) where: Base-Base interactions energy: -263.724 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.006 local terms energy: -129.190536 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -382.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.315439 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -121.904 Base-Backbone interact. energy: -0.024 local terms energy: -125.400125 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -39.413 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: 56 Temperature: 1.000000 Total energy: -389.014574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.014574 (E_RNA) where: Base-Base interactions energy: -263.446 where: short stacking energy: -118.308 Base-Backbone interact. energy: -0.239 local terms energy: -125.329129 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -33.526 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: 56 Temperature: 1.050000 Total energy: -339.794063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.794063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.794063 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.302 local terms energy: -125.151283 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -31.070 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -281.539711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.539711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.539711 (E_RNA) where: Base-Base interactions energy: -188.921 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.474 local terms energy: -92.145108 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -132.328821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.328821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.328821 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.123 local terms energy: -83.243906 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -132.357952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.357952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.357952 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.268 local terms energy: -83.674944 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -137.380323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.380323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.380323 (E_RNA) where: Base-Base interactions energy: -63.345 where: short stacking energy: -35.071 Base-Backbone interact. energy: -0.995 local terms energy: -73.040204 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -17.833 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: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -121.184020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.184020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.184020 (E_RNA) where: Base-Base interactions energy: -51.185 where: short stacking energy: -39.738 Base-Backbone interact. energy: -0.322 local terms energy: -69.677080 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -110.478873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.478873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.478873 (E_RNA) where: Base-Base interactions energy: -46.509 where: short stacking energy: -34.114 Base-Backbone interact. energy: 0.976 local terms energy: -64.945535 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -13.488 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -390.047753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.047753 (E_RNA) where: Base-Base interactions energy: -269.538 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.034 local terms energy: -120.476032 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -393.028367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.028367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.028367 (E_RNA) where: Base-Base interactions energy: -262.128 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.390 local terms energy: -130.510869 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -380.164618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.164618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.164618 (E_RNA) where: Base-Base interactions energy: -257.905 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.087 local terms energy: -122.173529 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -346.088763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.088763 (E_RNA) where: Base-Base interactions energy: -232.068 where: short stacking energy: -98.772 Base-Backbone interact. energy: -0.070 local terms energy: -113.950357 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -275.565018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.565018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.565018 (E_RNA) where: Base-Base interactions energy: -183.629 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.040 local terms energy: -91.896453 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -138.477337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.477337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.477337 (E_RNA) where: Base-Base interactions energy: -57.678 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.223 local terms energy: -80.576284 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -139.958040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.958040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.958040 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.156 local terms energy: -84.550804 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -8.843 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -119.270336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.270336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.270336 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -28.728 Base-Backbone interact. energy: -2.218 local terms energy: -77.522140 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -17.276 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -128.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.827703 (E_RNA) where: Base-Base interactions energy: -38.150 where: short stacking energy: -35.713 Base-Backbone interact. energy: 1.279 local terms energy: -91.956825 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -16.822 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -103.819238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.819238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.819238 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -33.300 Base-Backbone interact. energy: -1.022 local terms energy: -57.022890 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: 6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -399.624306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.624306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.624306 (E_RNA) where: Base-Base interactions energy: -272.579 where: short stacking energy: -124.143 Base-Backbone interact. energy: -1.334 local terms energy: -125.711414 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -36.050 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: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -387.677576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.677576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.677576 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.238 local terms energy: -124.409450 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -383.530879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530879 (E_RNA) where: Base-Base interactions energy: -252.973 where: short stacking energy: -109.062 Base-Backbone interact. energy: -0.042 local terms energy: -130.515485 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -346.438396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438396 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.036 local terms energy: -114.253123 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -239.090157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.090157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.090157 (E_RNA) where: Base-Base interactions energy: -153.850 where: short stacking energy: -65.872 Base-Backbone interact. energy: -1.547 local terms energy: -83.693479 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -155.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.649873 (E_RNA) where: Base-Base interactions energy: -78.877 where: short stacking energy: -62.095 Base-Backbone interact. energy: -0.426 local terms energy: -76.346441 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -137.375524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.375524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.375524 (E_RNA) where: Base-Base interactions energy: -60.967 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.285 local terms energy: -76.123321 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -11.543 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -119.317411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.317411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.317411 (E_RNA) where: Base-Base interactions energy: -45.902 where: short stacking energy: -41.694 Base-Backbone interact. energy: -0.261 local terms energy: -73.154756 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -111.228581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.228581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.228581 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.535 local terms energy: -72.178221 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -121.481425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.481425 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.568 local terms energy: -73.687615 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: 1.228 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -391.490532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.490532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490532 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -114.431 Base-Backbone interact. energy: -0.115 local terms energy: -127.031791 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -381.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.968489 (E_RNA) where: Base-Base interactions energy: -255.073 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.559 local terms energy: -126.336414 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -18.960 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -384.005051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.005051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.005051 (E_RNA) where: Base-Base interactions energy: -261.151 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.075 local terms energy: -122.778429 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -318.357176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.357176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.357176 (E_RNA) where: Base-Base interactions energy: -210.429 where: short stacking energy: -86.911 Base-Backbone interact. energy: -0.136 local terms energy: -107.792735 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -211.577667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.577667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.577667 (E_RNA) where: Base-Base interactions energy: -128.211 where: short stacking energy: -59.136 Base-Backbone interact. energy: 2.676 local terms energy: -86.043376 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -9.653 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -147.584167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.584167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.584167 (E_RNA) where: Base-Base interactions energy: -61.001 where: short stacking energy: -48.605 Base-Backbone interact. energy: 1.205 local terms energy: -87.787602 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -127.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.199366 (E_RNA) where: Base-Base interactions energy: -46.665 where: short stacking energy: -40.903 Base-Backbone interact. energy: -0.386 local terms energy: -80.148671 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -113.499696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.499696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.499696 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -19.511 Base-Backbone interact. energy: -0.331 local terms energy: -76.422724 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: 3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -121.688646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.688646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.688646 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.208 local terms energy: -78.150566 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -117.812580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.812580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.812580 (E_RNA) where: Base-Base interactions energy: -52.955 where: short stacking energy: -32.380 Base-Backbone interact. energy: -1.587 local terms energy: -63.269916 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -385.135584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.135584 (E_RNA) where: Base-Base interactions energy: -256.878 where: short stacking energy: -120.968 Base-Backbone interact. energy: -2.571 local terms energy: -125.686764 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -384.404601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.404601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.404601 (E_RNA) where: Base-Base interactions energy: -252.409 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.456 local terms energy: -131.539133 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -385.773531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.773531 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -112.864 Base-Backbone interact. energy: -0.417 local terms energy: -128.503200 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -324.641064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.641064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.641064 (E_RNA) where: Base-Base interactions energy: -215.593 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.108 local terms energy: -108.940132 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -28.753 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: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -239.358705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.358705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.358705 (E_RNA) where: Base-Base interactions energy: -154.152 where: short stacking energy: -66.052 Base-Backbone interact. energy: -0.175 local terms energy: -85.031501 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -14.223 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -142.915713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.915713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.915713 (E_RNA) where: Base-Base interactions energy: -73.615 where: short stacking energy: -43.017 Base-Backbone interact. energy: 0.408 local terms energy: -69.708229 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -5.611 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: 60 Temperature: 1.200000 Total energy: -120.442826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.442826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.442826 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -31.130 Base-Backbone interact. energy: -1.397 local terms energy: -74.723177 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -130.963357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.963357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.963357 (E_RNA) where: Base-Base interactions energy: -43.846 where: short stacking energy: -41.046 Base-Backbone interact. energy: 0.164 local terms energy: -87.281067 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -119.733347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.733347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.733347 (E_RNA) where: Base-Base interactions energy: -48.566 where: short stacking energy: -35.904 Base-Backbone interact. energy: -2.135 local terms energy: -69.032344 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -111.012335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.012335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.012335 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -37.598 Base-Backbone interact. energy: 3.133 local terms energy: -69.917646 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -384.455897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.455897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455897 (E_RNA) where: Base-Base interactions energy: -260.140 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.331 local terms energy: -123.985530 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -20.199 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: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -384.765761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.765761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.765761 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.025 local terms energy: -127.235772 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -367.793629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.793629 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.313 local terms energy: -111.630095 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -317.554445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.554445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.554445 (E_RNA) where: Base-Base interactions energy: -206.739 where: short stacking energy: -90.353 Base-Backbone interact. energy: 0.325 local terms energy: -111.140517 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -24.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -251.816308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.816308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.816308 (E_RNA) where: Base-Base interactions energy: -165.790 where: short stacking energy: -65.998 Base-Backbone interact. energy: 0.426 local terms energy: -86.452904 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -12.349 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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -146.782824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.782824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.782824 (E_RNA) where: Base-Base interactions energy: -74.159 where: short stacking energy: -37.598 Base-Backbone interact. energy: 2.896 local terms energy: -75.519226 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -129.277395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.277395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.277395 (E_RNA) where: Base-Base interactions energy: -52.416 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.218 local terms energy: -76.642781 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -109.245060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.245060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.245060 (E_RNA) where: Base-Base interactions energy: -39.201 where: short stacking energy: -39.201 Base-Backbone interact. energy: -0.661 local terms energy: -69.383200 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: 1.800 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: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -136.257967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.257967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.257967 (E_RNA) where: Base-Base interactions energy: -65.873 where: short stacking energy: -43.046 Base-Backbone interact. energy: -0.200 local terms energy: -70.184999 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -97.486847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.486847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.486847 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -28.670 Base-Backbone interact. energy: -0.418 local terms energy: -58.319073 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: 5.835 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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -396.644814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644814 (E_RNA) where: Base-Base interactions energy: -267.870 where: short stacking energy: -123.961 Base-Backbone interact. energy: -1.892 local terms energy: -126.883488 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -381.983000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.983000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.983000 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.005 local terms energy: -122.452202 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -22.370 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -373.049062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.049062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.049062 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.388 local terms energy: -119.363638 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -334.824998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.824998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.824998 (E_RNA) where: Base-Base interactions energy: -223.818 where: short stacking energy: -97.154 Base-Backbone interact. energy: -0.619 local terms energy: -110.388404 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -267.969884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.969884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.969884 (E_RNA) where: Base-Base interactions energy: -184.208 where: short stacking energy: -69.365 Base-Backbone interact. energy: -0.527 local terms energy: -83.234723 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -11.762 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -150.490452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.490452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.490452 (E_RNA) where: Base-Base interactions energy: -69.096 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.386 local terms energy: -81.008358 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -139.685713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.685713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.685713 (E_RNA) where: Base-Base interactions energy: -62.595 where: short stacking energy: -47.220 Base-Backbone interact. energy: 0.125 local terms energy: -77.215641 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -126.802196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.802196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.802196 (E_RNA) where: Base-Base interactions energy: -57.855 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.250 local terms energy: -68.697495 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -104.294429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.294429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.294429 (E_RNA) where: Base-Base interactions energy: -32.280 where: short stacking energy: -27.824 Base-Backbone interact. energy: 0.315 local terms energy: -72.329108 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -12.910 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -101.764637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.764637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.764637 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -36.932 Base-Backbone interact. energy: -0.840 local terms energy: -60.239985 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -390.288736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.288736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.288736 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -117.752 Base-Backbone interact. energy: -0.029 local terms energy: -131.644536 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.020 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -386.314646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.314646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.314646 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -118.119 Base-Backbone interact. energy: -0.006 local terms energy: -122.975187 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -20.177 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -374.284307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.284307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.284307 (E_RNA) where: Base-Base interactions energy: -260.699 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.028 local terms energy: -113.557479 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -320.552685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.552685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.552685 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.423 local terms energy: -111.374700 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -25.682 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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -253.071790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.071790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.071790 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.324 local terms energy: -85.809371 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -154.103497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.103497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.103497 (E_RNA) where: Base-Base interactions energy: -67.717 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.116 local terms energy: -86.270980 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -9.023 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -120.962899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.962899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.962899 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -30.528 Base-Backbone interact. energy: -0.402 local terms energy: -79.474909 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -113.524115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.524115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.524115 (E_RNA) where: Base-Base interactions energy: -37.183 where: short stacking energy: -35.458 Base-Backbone interact. energy: -0.306 local terms energy: -76.035497 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 1.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -114.858802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.858802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.858802 (E_RNA) where: Base-Base interactions energy: -46.779 where: short stacking energy: -30.130 Base-Backbone interact. energy: 0.124 local terms energy: -68.203830 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -1.193 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -113.896710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.896710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.896710 (E_RNA) where: Base-Base interactions energy: -36.037 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.188 local terms energy: -77.671130 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -391.018902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.018902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.018902 (E_RNA) where: Base-Base interactions energy: -267.466 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.213 local terms energy: -123.340374 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -37.217 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -391.335301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.335301 (E_RNA) where: Base-Base interactions energy: -261.488 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.034 local terms energy: -129.812770 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -374.821256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821256 (E_RNA) where: Base-Base interactions energy: -254.734 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.007 local terms energy: -120.079476 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -310.266243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.266243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.266243 (E_RNA) where: Base-Base interactions energy: -212.337 where: short stacking energy: -93.095 Base-Backbone interact. energy: -0.153 local terms energy: -97.776158 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -238.121318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.121318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.121318 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -71.366 Base-Backbone interact. energy: 0.409 local terms energy: -99.619508 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -12.107 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: 6, replica: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -145.327765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.327765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.327765 (E_RNA) where: Base-Base interactions energy: -62.945 where: short stacking energy: -41.158 Base-Backbone interact. energy: 0.711 local terms energy: -83.093898 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -129.217086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.217086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.217086 (E_RNA) where: Base-Base interactions energy: -49.086 where: short stacking energy: -39.361 Base-Backbone interact. energy: 0.128 local terms energy: -80.258818 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -120.830755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.830755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.830755 (E_RNA) where: Base-Base interactions energy: -40.246 where: short stacking energy: -35.412 Base-Backbone interact. energy: -0.481 local terms energy: -80.103096 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -0.893 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: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -114.661883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.661883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.661883 (E_RNA) where: Base-Base interactions energy: -45.166 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.427 local terms energy: -69.068599 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -119.400308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.400308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.400308 (E_RNA) where: Base-Base interactions energy: -50.295 where: short stacking energy: -35.248 Base-Backbone interact. energy: 0.487 local terms energy: -69.592598 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -400.973415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.973415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.973415 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -118.395 Base-Backbone interact. energy: -1.003 local terms energy: -126.166464 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -383.429653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.429653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.429653 (E_RNA) where: Base-Base interactions energy: -262.792 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.071 local terms energy: -120.567095 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -371.451961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.451961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.451961 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.019 local terms energy: -110.222744 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -318.985177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.985177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.985177 (E_RNA) where: Base-Base interactions energy: -216.235 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.516 local terms energy: -102.234750 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -253.328697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.328697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.328697 (E_RNA) where: Base-Base interactions energy: -162.206 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.049 local terms energy: -91.074473 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -144.856561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.856561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.856561 (E_RNA) where: Base-Base interactions energy: -73.968 where: short stacking energy: -43.179 Base-Backbone interact. energy: -0.391 local terms energy: -70.497343 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -128.910182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.910182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.910182 (E_RNA) where: Base-Base interactions energy: -56.270 where: short stacking energy: -45.341 Base-Backbone interact. energy: -0.299 local terms energy: -72.341309 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -129.754815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.754815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.754815 (E_RNA) where: Base-Base interactions energy: -59.440 where: short stacking energy: -33.337 Base-Backbone interact. energy: 0.596 local terms energy: -70.910802 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -9.346 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -116.120101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.120101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.120101 (E_RNA) where: Base-Base interactions energy: -52.523 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.112 local terms energy: -63.485579 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -108.100248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.100248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100248 (E_RNA) where: Base-Base interactions energy: -42.872 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.127 local terms energy: -65.100865 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: 0.846 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: 66 Temperature: 0.900000 Total energy: -395.743594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.743594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.743594 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -113.900 Base-Backbone interact. energy: -0.592 local terms energy: -137.032688 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -386.325857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.325857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.325857 (E_RNA) where: Base-Base interactions energy: -266.633 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.729 local terms energy: -118.963563 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -371.860427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.860427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.860427 (E_RNA) where: Base-Base interactions energy: -255.008 where: short stacking energy: -106.723 Base-Backbone interact. energy: 1.176 local terms energy: -118.028941 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.654 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -329.738375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.738375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.738375 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -93.269 Base-Backbone interact. energy: -1.395 local terms energy: -85.525677 where: bonds (distance) C4'-P energy: -4.805 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -286.422111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.422111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.422111 (E_RNA) where: Base-Base interactions energy: -198.628 where: short stacking energy: -89.344 Base-Backbone interact. energy: -0.853 local terms energy: -86.940700 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -20.715 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: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -137.057108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.057108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.057108 (E_RNA) where: Base-Base interactions energy: -59.309 where: short stacking energy: -29.244 Base-Backbone interact. energy: 1.174 local terms energy: -78.921616 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -13.222 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -0.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -123.150110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.150110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.150110 (E_RNA) where: Base-Base interactions energy: -50.810 where: short stacking energy: -24.544 Base-Backbone interact. energy: 0.915 local terms energy: -73.255155 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: 5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -125.399139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.399139 (E_RNA) where: Base-Base interactions energy: -47.097 where: short stacking energy: -31.836 Base-Backbone interact. energy: 0.354 local terms energy: -78.655300 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: 0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -122.473230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.473230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.473230 (E_RNA) where: Base-Base interactions energy: -51.098 where: short stacking energy: -35.793 Base-Backbone interact. energy: -0.223 local terms energy: -71.152288 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -3.738 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -110.795063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.795063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.795063 (E_RNA) where: Base-Base interactions energy: -39.458 where: short stacking energy: -38.018 Base-Backbone interact. energy: 1.669 local terms energy: -73.006669 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.283 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -388.597968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.597968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.597968 (E_RNA) where: Base-Base interactions energy: -259.849 where: short stacking energy: -122.978 Base-Backbone interact. energy: -0.787 local terms energy: -127.961832 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -389.069434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.069434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.069434 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -121.074 Base-Backbone interact. energy: 1.563 local terms energy: -127.146981 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -35.938 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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -374.019560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.019560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.019560 (E_RNA) where: Base-Base interactions energy: -250.376 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.078 local terms energy: -123.565646 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -334.703492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.703492 (E_RNA) where: Base-Base interactions energy: -224.948 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.400 local terms energy: -109.355912 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -27.212 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -301.086331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.086331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.086331 (E_RNA) where: Base-Base interactions energy: -209.265 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.012 local terms energy: -91.808927 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -19.704 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -136.659159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.659159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.659159 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.411 local terms energy: -74.597830 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -130.513136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.513136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.513136 (E_RNA) where: Base-Base interactions energy: -50.606 where: short stacking energy: -35.605 Base-Backbone interact. energy: -1.259 local terms energy: -78.648240 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -136.013481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.013481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.013481 (E_RNA) where: Base-Base interactions energy: -59.243 where: short stacking energy: -41.989 Base-Backbone interact. energy: -0.349 local terms energy: -76.421772 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -132.557304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.557304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.557304 (E_RNA) where: Base-Base interactions energy: -58.717 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.123 local terms energy: -73.716403 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -101.905197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.905197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.905197 (E_RNA) where: Base-Base interactions energy: -36.564 where: short stacking energy: -26.954 Base-Backbone interact. energy: 0.149 local terms energy: -65.490263 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -382.735014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.735014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.735014 (E_RNA) where: Base-Base interactions energy: -258.529 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.191 local terms energy: -124.014972 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -378.344485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.344485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.344485 (E_RNA) where: Base-Base interactions energy: -259.048 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.071 local terms energy: -119.225157 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -16.111 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: 68 Temperature: 1.000000 Total energy: -371.678967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.678967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.678967 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.035 local terms energy: -121.429439 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -341.259031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.259031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.259031 (E_RNA) where: Base-Base interactions energy: -222.057 where: short stacking energy: -92.316 Base-Backbone interact. energy: -0.018 local terms energy: -119.183704 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -289.789442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.789442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.789442 (E_RNA) where: Base-Base interactions energy: -197.116 where: short stacking energy: -87.567 Base-Backbone interact. energy: 0.026 local terms energy: -92.699680 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -19.299 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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -136.136126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.136126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.136126 (E_RNA) where: Base-Base interactions energy: -53.086 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.029 local terms energy: -83.021110 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -137.436588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.436588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.436588 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -47.472 Base-Backbone interact. energy: -0.364 local terms energy: -75.592684 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -8.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -128.926318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926318 (E_RNA) where: Base-Base interactions energy: -45.126 where: short stacking energy: -45.126 Base-Backbone interact. energy: 4.221 local terms energy: -88.022093 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -8.814 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -114.700366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.700366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.700366 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.263 local terms energy: -74.168806 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -7.953 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -113.278470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.278470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.278470 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.169 local terms energy: -73.261965 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -388.328320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.328320 (E_RNA) where: Base-Base interactions energy: -267.084 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.810 local terms energy: -120.434326 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -377.567219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567219 (E_RNA) where: Base-Base interactions energy: -257.776 where: short stacking energy: -115.082 Base-Backbone interact. energy: 1.167 local terms energy: -120.959060 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -375.754916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.754916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754916 (E_RNA) where: Base-Base interactions energy: -256.976 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.516 local terms energy: -118.262379 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -13.835 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -314.568275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.568275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.568275 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -81.092 Base-Backbone interact. energy: -0.083 local terms energy: -108.287755 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -282.278058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.278058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.278058 (E_RNA) where: Base-Base interactions energy: -175.335 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.092 local terms energy: -106.851225 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -148.261712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.261712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.261712 (E_RNA) where: Base-Base interactions energy: -74.089 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.160 local terms energy: -74.012199 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -6.784 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -125.120402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.120402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.120402 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.280 local terms energy: -75.662354 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -125.710019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.710019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.710019 (E_RNA) where: Base-Base interactions energy: -45.205 where: short stacking energy: -36.249 Base-Backbone interact. energy: -0.175 local terms energy: -80.329520 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -128.355980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.355980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.355980 (E_RNA) where: Base-Base interactions energy: -62.686 where: short stacking energy: -45.441 Base-Backbone interact. energy: 0.321 local terms energy: -65.990540 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -8.874 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: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -109.521104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.521104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.521104 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -37.299 Base-Backbone interact. energy: 1.099 local terms energy: -71.981004 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -13.509 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: 70 Temperature: 0.900000 Total energy: -384.681203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.681203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.681203 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.126 local terms energy: -121.428625 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -20.074 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -383.183032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.183032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.183032 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -122.953 Base-Backbone interact. energy: -0.025 local terms energy: -121.821072 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -17.044 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -378.295336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.295336 (E_RNA) where: Base-Base interactions energy: -273.318 where: short stacking energy: -117.997 Base-Backbone interact. energy: 0.401 local terms energy: -105.378331 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -332.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.148170 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -87.253 Base-Backbone interact. energy: 0.401 local terms energy: -111.481800 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -309.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.157661 (E_RNA) where: Base-Base interactions energy: -211.582 where: short stacking energy: -89.511 Base-Backbone interact. energy: 0.057 local terms energy: -97.633434 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -14.914 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -156.517764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.517764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.517764 (E_RNA) where: Base-Base interactions energy: -73.827 where: short stacking energy: -51.714 Base-Backbone interact. energy: -0.654 local terms energy: -82.037256 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -116.695040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.695040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.695040 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -33.953 Base-Backbone interact. energy: -0.546 local terms energy: -71.324871 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 5.684 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -139.786850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.786850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.786850 (E_RNA) where: Base-Base interactions energy: -55.834 where: short stacking energy: -47.860 Base-Backbone interact. energy: -0.884 local terms energy: -83.068209 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -112.697900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.697900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.697900 (E_RNA) where: Base-Base interactions energy: -46.858 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.166 local terms energy: -65.674328 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -1.255 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -112.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.258783 (E_RNA) where: Base-Base interactions energy: -38.557 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.170 local terms energy: -73.531499 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -398.718443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.718443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.718443 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.031 local terms energy: -132.300853 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -37.103 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: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -386.483539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483539 (E_RNA) where: Base-Base interactions energy: -258.373 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.326 local terms energy: -127.784643 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -377.014417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014417 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -115.822 Base-Backbone interact. energy: 0.056 local terms energy: -124.250802 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -323.951970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.951970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.951970 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -97.511 Base-Backbone interact. energy: -0.575 local terms energy: -105.625374 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -30.000 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -298.889102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.889102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.889102 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -82.393 Base-Backbone interact. energy: 0.778 local terms energy: -94.832573 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -19.933 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -142.006133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.006133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.006133 (E_RNA) where: Base-Base interactions energy: -61.045 where: short stacking energy: -56.728 Base-Backbone interact. energy: -0.122 local terms energy: -80.839677 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -9.158 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -121.949561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.949561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.949561 (E_RNA) where: Base-Base interactions energy: -47.313 where: short stacking energy: -44.155 Base-Backbone interact. energy: -0.404 local terms energy: -74.232352 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -14.561 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -121.140515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.140515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.140515 (E_RNA) where: Base-Base interactions energy: -43.786 where: short stacking energy: -43.287 Base-Backbone interact. energy: -0.724 local terms energy: -76.629944 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -117.891979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.891979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.891979 (E_RNA) where: Base-Base interactions energy: -47.141 where: short stacking energy: -41.586 Base-Backbone interact. energy: 0.583 local terms energy: -71.333983 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -108.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.600752 (E_RNA) where: Base-Base interactions energy: -37.098 where: short stacking energy: -34.500 Base-Backbone interact. energy: -0.267 local terms energy: -71.235655 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -3.866 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -392.056720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.056720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.056720 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.004 local terms energy: -126.307293 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -389.449272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.449272 (E_RNA) where: Base-Base interactions energy: -259.468 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.026 local terms energy: -129.955666 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -19.239 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: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -377.291735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.291735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.291735 (E_RNA) where: Base-Base interactions energy: -261.867 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.051 local terms energy: -115.373775 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.432 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -342.523927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.523927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.523927 (E_RNA) where: Base-Base interactions energy: -230.638 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.007 local terms energy: -111.878833 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -290.241047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.241047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.241047 (E_RNA) where: Base-Base interactions energy: -197.504 where: short stacking energy: -88.646 Base-Backbone interact. energy: 1.413 local terms energy: -94.150617 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -20.533 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -145.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.059237 (E_RNA) where: Base-Base interactions energy: -64.219 where: short stacking energy: -51.872 Base-Backbone interact. energy: -0.142 local terms energy: -80.698082 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -7.672 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: 72 Temperature: 1.200000 Total energy: -132.677536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.677536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.677536 (E_RNA) where: Base-Base interactions energy: -53.857 where: short stacking energy: -46.757 Base-Backbone interact. energy: -0.174 local terms energy: -78.645869 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -114.661918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.661918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.661918 (E_RNA) where: Base-Base interactions energy: -48.884 where: short stacking energy: -48.409 Base-Backbone interact. energy: 0.402 local terms energy: -66.179353 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -11.343 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -118.106488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.106488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.106488 (E_RNA) where: Base-Base interactions energy: -44.456 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.176 local terms energy: -73.473975 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -109.314005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.314005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.314005 (E_RNA) where: Base-Base interactions energy: -36.600 where: short stacking energy: -28.573 Base-Backbone interact. energy: 1.660 local terms energy: -74.374694 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -1.899 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -385.010273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.010273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.010273 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.005 local terms energy: -122.775181 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -37.655 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -384.303390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.303390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.303390 (E_RNA) where: Base-Base interactions energy: -259.711 where: short stacking energy: -114.265 Base-Backbone interact. energy: -0.233 local terms energy: -124.359606 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -384.039444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.039444 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -113.126 Base-Backbone interact. energy: -1.030 local terms energy: -116.399162 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -349.060361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.060361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.060361 (E_RNA) where: Base-Base interactions energy: -235.263 where: short stacking energy: -100.412 Base-Backbone interact. energy: -0.017 local terms energy: -113.780969 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -279.348779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.348779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.348779 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.865 local terms energy: -89.160068 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -151.758021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.758021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.758021 (E_RNA) where: Base-Base interactions energy: -57.092 where: short stacking energy: -55.796 Base-Backbone interact. energy: -0.105 local terms energy: -94.560680 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -150.188229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.188229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.188229 (E_RNA) where: Base-Base interactions energy: -73.624 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.060 local terms energy: -76.504342 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -119.155968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.155968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.155968 (E_RNA) where: Base-Base interactions energy: -44.738 where: short stacking energy: -39.740 Base-Backbone interact. energy: -0.236 local terms energy: -74.182182 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -112.576271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.576271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.576271 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.457 local terms energy: -66.422647 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -8.229 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: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -110.389990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.389990 (E_RNA) where: Base-Base interactions energy: -42.201 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.209 local terms energy: -67.979100 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -400.889257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.889257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.889257 (E_RNA) where: Base-Base interactions energy: -268.864 where: short stacking energy: -128.757 Base-Backbone interact. energy: 0.620 local terms energy: -132.645234 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -386.324965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.324965 (E_RNA) where: Base-Base interactions energy: -273.229 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.240 local terms energy: -112.856530 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -348.320045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.320045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.320045 (E_RNA) where: Base-Base interactions energy: -237.343 where: short stacking energy: -99.760 Base-Backbone interact. energy: -0.119 local terms energy: -110.858300 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -32.383 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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -363.443201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443201 (E_RNA) where: Base-Base interactions energy: -245.106 where: short stacking energy: -108.220 Base-Backbone interact. energy: -0.926 local terms energy: -117.411507 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -309.742446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.742446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.742446 (E_RNA) where: Base-Base interactions energy: -195.743 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.601 local terms energy: -113.398119 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -22.719 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: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -136.168796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.168796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.168796 (E_RNA) where: Base-Base interactions energy: -57.626 where: short stacking energy: -40.307 Base-Backbone interact. energy: -0.685 local terms energy: -77.858412 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -170.926302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.926302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.926302 (E_RNA) where: Base-Base interactions energy: -93.925 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.423 local terms energy: -76.578712 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -135.950407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.950407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.950407 (E_RNA) where: Base-Base interactions energy: -57.481 where: short stacking energy: -38.997 Base-Backbone interact. energy: -1.015 local terms energy: -77.453856 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -119.635655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.635655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.635655 (E_RNA) where: Base-Base interactions energy: -48.458 where: short stacking energy: -39.857 Base-Backbone interact. energy: 2.436 local terms energy: -73.613638 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -102.193735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.193735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.193735 (E_RNA) where: Base-Base interactions energy: -25.187 where: short stacking energy: -25.091 Base-Backbone interact. energy: -0.179 local terms energy: -76.827942 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -1.638 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: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -400.693298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.693298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.693298 (E_RNA) where: Base-Base interactions energy: -271.589 where: short stacking energy: -125.670 Base-Backbone interact. energy: -1.055 local terms energy: -128.049400 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -387.489091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.489091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.489091 (E_RNA) where: Base-Base interactions energy: -271.232 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.002 local terms energy: -116.255394 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -361.657476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.657476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.657476 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.028 local terms energy: -112.839778 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -358.899873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.899873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.899873 (E_RNA) where: Base-Base interactions energy: -235.260 where: short stacking energy: -105.337 Base-Backbone interact. energy: -0.367 local terms energy: -123.272555 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -288.138672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.138672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.138672 (E_RNA) where: Base-Base interactions energy: -185.332 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.119 local terms energy: -102.687946 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -154.223997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.223997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.223997 (E_RNA) where: Base-Base interactions energy: -77.939 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.446 local terms energy: -75.838721 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -4.694 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -125.954987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.954987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.954987 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -45.608 Base-Backbone interact. energy: 0.430 local terms energy: -77.154735 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -129.321366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.321366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.321366 (E_RNA) where: Base-Base interactions energy: -62.685 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.288 local terms energy: -66.348325 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -10.828 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -109.807617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.807617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.807617 (E_RNA) where: Base-Base interactions energy: -46.624 where: short stacking energy: -30.793 Base-Backbone interact. energy: -0.392 local terms energy: -62.792002 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: 8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -114.872962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.872962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.872962 (E_RNA) where: Base-Base interactions energy: -51.903 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.212 local terms energy: -62.757908 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: 3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -389.453270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.453270 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.041 local terms energy: -121.914013 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -397.074229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.074229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.074229 (E_RNA) where: Base-Base interactions energy: -263.999 where: short stacking energy: -119.557 Base-Backbone interact. energy: 0.487 local terms energy: -133.562439 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -362.601778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.601778 (E_RNA) where: Base-Base interactions energy: -248.433 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.014 local terms energy: -114.155168 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -20.374 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -330.666871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.666871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.666871 (E_RNA) where: Base-Base interactions energy: -219.965 where: short stacking energy: -93.179 Base-Backbone interact. energy: 0.407 local terms energy: -111.108829 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -271.697641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.697641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.697641 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -76.389 Base-Backbone interact. energy: -0.749 local terms energy: -86.784552 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -148.457716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.457716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.457716 (E_RNA) where: Base-Base interactions energy: -63.890 where: short stacking energy: -63.818 Base-Backbone interact. energy: -0.100 local terms energy: -84.467302 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -13.569 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: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -120.995699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.995699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.995699 (E_RNA) where: Base-Base interactions energy: -45.414 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.308 local terms energy: -75.273252 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -132.609905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.609905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.609905 (E_RNA) where: Base-Base interactions energy: -54.806 where: short stacking energy: -51.327 Base-Backbone interact. energy: -0.141 local terms energy: -77.662851 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -120.767797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.767797 (E_RNA) where: Base-Base interactions energy: -56.361 where: short stacking energy: -43.283 Base-Backbone interact. energy: -0.185 local terms energy: -64.221297 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -107.371968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371968 (E_RNA) where: Base-Base interactions energy: -40.840 where: short stacking energy: -19.923 Base-Backbone interact. energy: -1.425 local terms energy: -65.107369 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -2.517 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -396.816382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816382 (E_RNA) where: Base-Base interactions energy: -275.139 where: short stacking energy: -114.130 Base-Backbone interact. energy: -0.001 local terms energy: -121.676251 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -15.996 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -390.982770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.982770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.982770 (E_RNA) where: Base-Base interactions energy: -265.312 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.296 local terms energy: -125.374701 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -34.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -378.298185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.298185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.298185 (E_RNA) where: Base-Base interactions energy: -263.032 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.004 local terms energy: -115.261959 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -335.621359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.621359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.621359 (E_RNA) where: Base-Base interactions energy: -227.808 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.094 local terms energy: -107.719329 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -29.196 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: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -276.613501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.613501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.613501 (E_RNA) where: Base-Base interactions energy: -178.198 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.398 local terms energy: -98.017311 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -171.534849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.534849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.534849 (E_RNA) where: Base-Base interactions energy: -79.405 where: short stacking energy: -52.126 Base-Backbone interact. energy: -1.568 local terms energy: -90.562238 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -151.659110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.659110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.659110 (E_RNA) where: Base-Base interactions energy: -66.961 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.222 local terms energy: -84.475202 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -9.203 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -111.922423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.922423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.922423 (E_RNA) where: Base-Base interactions energy: -41.635 where: short stacking energy: -31.734 Base-Backbone interact. energy: -1.006 local terms energy: -69.281243 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -135.048917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.048917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.048917 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -54.999 Base-Backbone interact. energy: -0.409 local terms energy: -79.385105 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -104.105883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.105883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.105883 (E_RNA) where: Base-Base interactions energy: -42.406 where: short stacking energy: -27.986 Base-Backbone interact. energy: -0.082 local terms energy: -61.617577 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.516 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -393.143586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.143586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.143586 (E_RNA) where: Base-Base interactions energy: -263.302 where: short stacking energy: -123.831 Base-Backbone interact. energy: -0.104 local terms energy: -129.737915 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -370.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.122001 (E_RNA) where: Base-Base interactions energy: -254.795 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.590 local terms energy: -114.736906 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -371.877560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.877560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.877560 (E_RNA) where: Base-Base interactions energy: -249.186 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.302 local terms energy: -122.388999 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -343.922812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.922812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.922812 (E_RNA) where: Base-Base interactions energy: -237.575 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.212 local terms energy: -106.135033 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -14.923 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -252.771467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.771467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.771467 (E_RNA) where: Base-Base interactions energy: -156.688 where: short stacking energy: -66.575 Base-Backbone interact. energy: -0.780 local terms energy: -95.303123 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -11.538 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -186.276123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.276123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276123 (E_RNA) where: Base-Base interactions energy: -111.270 where: short stacking energy: -49.698 Base-Backbone interact. energy: -0.690 local terms energy: -74.316235 where: bonds (distance) C4'-P energy: -8.794 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -7.242 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -135.756085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.756085 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -38.024 Base-Backbone interact. energy: -0.328 local terms energy: -86.921682 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -144.422944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.422944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.422944 (E_RNA) where: Base-Base interactions energy: -69.680 where: short stacking energy: -38.862 Base-Backbone interact. energy: -0.073 local terms energy: -74.670101 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -121.390604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.390604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.390604 (E_RNA) where: Base-Base interactions energy: -42.660 where: short stacking energy: -42.245 Base-Backbone interact. energy: 1.106 local terms energy: -79.836538 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -3.403 tors. eta vs tors. theta energy: -10.175 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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -103.408846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.408846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.408846 (E_RNA) where: Base-Base interactions energy: -36.713 where: short stacking energy: -30.971 Base-Backbone interact. energy: -0.645 local terms energy: -66.050875 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: 0.611 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -389.104663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.104663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104663 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.526 local terms energy: -127.553078 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -20.955 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: 79 Temperature: 0.950000 Total energy: -380.984459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.984459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.984459 (E_RNA) where: Base-Base interactions energy: -261.016 where: short stacking energy: -102.571 Base-Backbone interact. energy: 0.011 local terms energy: -119.979826 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -373.823281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.823281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.823281 (E_RNA) where: Base-Base interactions energy: -258.716 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.082 local terms energy: -115.026064 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -329.591534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.591534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.591534 (E_RNA) where: Base-Base interactions energy: -225.194 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.153 local terms energy: -104.245418 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -272.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.123730 (E_RNA) where: Base-Base interactions energy: -178.529 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.526 local terms energy: -93.068729 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -13.114 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -252.687884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.687884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.687884 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.183 local terms energy: -98.398326 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -19.702 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -122.102229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.102229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.102229 (E_RNA) where: Base-Base interactions energy: -44.860 where: short stacking energy: -35.197 Base-Backbone interact. energy: -0.205 local terms energy: -77.037078 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -126.710007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.710007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.710007 (E_RNA) where: Base-Base interactions energy: -52.012 where: short stacking energy: -40.103 Base-Backbone interact. energy: -0.424 local terms energy: -74.273811 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -110.715994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.715994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.715994 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -29.978 Base-Backbone interact. energy: -1.148 local terms energy: -79.389307 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -18.057 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -108.265697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.265697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265697 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -24.272 Base-Backbone interact. energy: 0.169 local terms energy: -68.825552 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -399.238145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.238145 (E_RNA) where: Base-Base interactions energy: -270.542 where: short stacking energy: -124.059 Base-Backbone interact. energy: 0.340 local terms energy: -129.036021 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.931 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -380.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.841507 (E_RNA) where: Base-Base interactions energy: -256.427 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.366 local terms energy: -124.048253 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -379.643844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.643844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.643844 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.001 local terms energy: -120.952201 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -342.870607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.870607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.870607 (E_RNA) where: Base-Base interactions energy: -236.325 where: short stacking energy: -106.977 Base-Backbone interact. energy: -0.086 local terms energy: -106.459576 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -263.209047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.209047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.209047 (E_RNA) where: Base-Base interactions energy: -165.083 where: short stacking energy: -74.300 Base-Backbone interact. energy: 0.535 local terms energy: -98.660888 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -246.550611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.550611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.550611 (E_RNA) where: Base-Base interactions energy: -150.833 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.790 local terms energy: -94.928002 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -18.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -125.508026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.508026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.508026 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -44.697 Base-Backbone interact. energy: -0.377 local terms energy: -74.888702 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -11.596 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -133.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.027164 (E_RNA) where: Base-Base interactions energy: -63.766 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.416 local terms energy: -68.845996 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -124.281729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281729 (E_RNA) where: Base-Base interactions energy: -55.230 where: short stacking energy: -31.538 Base-Backbone interact. energy: -0.573 local terms energy: -68.478366 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: 1.628 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -109.434057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434057 (E_RNA) where: Base-Base interactions energy: -37.528 where: short stacking energy: -37.528 Base-Backbone interact. energy: 0.683 local terms energy: -72.588911 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -394.134624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.134624 (E_RNA) where: Base-Base interactions energy: -267.510 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.407 local terms energy: -126.216976 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.561 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: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -391.153802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.153802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.153802 (E_RNA) where: Base-Base interactions energy: -269.682 where: short stacking energy: -114.852 Base-Backbone interact. energy: -1.301 local terms energy: -120.170570 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -375.765485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.765485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.765485 (E_RNA) where: Base-Base interactions energy: -256.599 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.303 local terms energy: -118.863196 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -331.623364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.623364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.623364 (E_RNA) where: Base-Base interactions energy: -220.801 where: short stacking energy: -98.848 Base-Backbone interact. energy: -0.625 local terms energy: -110.197288 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -293.174418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.174418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.174418 (E_RNA) where: Base-Base interactions energy: -195.745 where: short stacking energy: -78.125 Base-Backbone interact. energy: -0.732 local terms energy: -96.696884 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -13.506 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -269.197380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.197380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.197380 (E_RNA) where: Base-Base interactions energy: -178.652 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.676 local terms energy: -89.868616 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -144.399997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.399997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.399997 (E_RNA) where: Base-Base interactions energy: -58.354 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.122 local terms energy: -85.923650 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -129.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.457202 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -50.567 Base-Backbone interact. energy: -0.049 local terms energy: -76.696108 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -131.735542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.735542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.735542 (E_RNA) where: Base-Base interactions energy: -48.583 where: short stacking energy: -36.447 Base-Backbone interact. energy: -0.447 local terms energy: -82.706272 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -7.948 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -109.231187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.231187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.231187 (E_RNA) where: Base-Base interactions energy: -32.516 where: short stacking energy: -32.050 Base-Backbone interact. energy: 0.130 local terms energy: -76.845022 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -391.013661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.013661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.013661 (E_RNA) where: Base-Base interactions energy: -272.814 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.609 local terms energy: -117.590990 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -374.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.752887 (E_RNA) where: Base-Base interactions energy: -252.888 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.611 local terms energy: -121.254144 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -370.709934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.709934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.709934 (E_RNA) where: Base-Base interactions energy: -251.285 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.027 local terms energy: -119.398881 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -334.216606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.216606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.216606 (E_RNA) where: Base-Base interactions energy: -230.364 where: short stacking energy: -101.370 Base-Backbone interact. energy: -0.216 local terms energy: -103.636965 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -31.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -333.861253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.861253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.861253 (E_RNA) where: Base-Base interactions energy: -221.358 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.760 local terms energy: -111.743464 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -294.117093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.117093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.117093 (E_RNA) where: Base-Base interactions energy: -188.301 where: short stacking energy: -85.502 Base-Backbone interact. energy: -0.234 local terms energy: -105.582710 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -125.503073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.503073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.503073 (E_RNA) where: Base-Base interactions energy: -62.241 where: short stacking energy: -32.519 Base-Backbone interact. energy: -0.229 local terms energy: -63.032807 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: 5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -102.643164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.643164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643164 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -35.824 Base-Backbone interact. energy: 0.201 local terms energy: -63.087317 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -11.819 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -125.338262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.338262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.338262 (E_RNA) where: Base-Base interactions energy: -42.371 where: short stacking energy: -34.848 Base-Backbone interact. energy: -0.584 local terms energy: -82.382702 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -119.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.041373 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -45.404 Base-Backbone interact. energy: 1.868 local terms energy: -74.448031 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -10.878 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -388.860297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.860297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.860297 (E_RNA) where: Base-Base interactions energy: -262.535 where: short stacking energy: -120.227 Base-Backbone interact. energy: 1.593 local terms energy: -127.918806 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -378.895828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.895828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.895828 (E_RNA) where: Base-Base interactions energy: -257.824 where: short stacking energy: -118.870 Base-Backbone interact. energy: -0.389 local terms energy: -120.682561 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.461 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: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -385.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401857 (E_RNA) where: Base-Base interactions energy: -260.554 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.033 local terms energy: -124.815151 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -342.682867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.682867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.682867 (E_RNA) where: Base-Base interactions energy: -225.862 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.817 local terms energy: -116.003633 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -318.188696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.188696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.188696 (E_RNA) where: Base-Base interactions energy: -223.232 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.420 local terms energy: -94.536614 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -293.910580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.910580 (E_RNA) where: Base-Base interactions energy: -195.842 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.406 local terms energy: -97.662712 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -172.697134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.697134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.697134 (E_RNA) where: Base-Base interactions energy: -88.127 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.352 local terms energy: -84.218590 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -112.399147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.399147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.399147 (E_RNA) where: Base-Base interactions energy: -42.523 where: short stacking energy: -36.595 Base-Backbone interact. energy: -0.898 local terms energy: -68.978784 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -127.754339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.754339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.754339 (E_RNA) where: Base-Base interactions energy: -53.079 where: short stacking energy: -41.017 Base-Backbone interact. energy: -0.078 local terms energy: -74.597637 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -115.501751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.501751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.501751 (E_RNA) where: Base-Base interactions energy: -38.640 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.459 local terms energy: -76.403077 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -382.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.787240 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.224 local terms energy: -109.112574 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -376.431280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.431280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431280 (E_RNA) where: Base-Base interactions energy: -258.061 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.285 local terms energy: -118.086001 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -384.270999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.270999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.270999 (E_RNA) where: Base-Base interactions energy: -261.667 where: short stacking energy: -120.343 Base-Backbone interact. energy: -0.516 local terms energy: -122.087852 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -338.150871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.150871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.150871 (E_RNA) where: Base-Base interactions energy: -221.697 where: short stacking energy: -95.481 Base-Backbone interact. energy: 0.568 local terms energy: -117.021659 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -17.939 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: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -272.161119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.161119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.161119 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -79.705 Base-Backbone interact. energy: -0.250 local terms energy: -98.511234 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -20.094 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -300.937554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.937554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937554 (E_RNA) where: Base-Base interactions energy: -211.443 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.157 local terms energy: -89.337237 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -135.699737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.699737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.699737 (E_RNA) where: Base-Base interactions energy: -58.229 where: short stacking energy: -46.956 Base-Backbone interact. energy: 0.060 local terms energy: -77.530267 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -8.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -148.562131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.562131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.562131 (E_RNA) where: Base-Base interactions energy: -65.985 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.811 local terms energy: -81.766126 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -115.088939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.088939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.088939 (E_RNA) where: Base-Base interactions energy: -46.584 where: short stacking energy: -45.067 Base-Backbone interact. energy: -0.075 local terms energy: -68.430792 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -100.410837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.410837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.410837 (E_RNA) where: Base-Base interactions energy: -30.421 where: short stacking energy: -28.739 Base-Backbone interact. energy: -0.580 local terms energy: -69.409812 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: 1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -390.962340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.962340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962340 (E_RNA) where: Base-Base interactions energy: -261.007 where: short stacking energy: -115.747 Base-Backbone interact. energy: -0.263 local terms energy: -129.691859 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -393.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.931805 (E_RNA) where: Base-Base interactions energy: -266.043 where: short stacking energy: -126.680 Base-Backbone interact. energy: -0.001 local terms energy: -127.887718 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -383.047852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.047852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.047852 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -117.779 Base-Backbone interact. energy: -0.041 local terms energy: -128.694993 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -349.358211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.358211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.358211 (E_RNA) where: Base-Base interactions energy: -230.065 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.158 local terms energy: -119.135707 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -279.052709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.052709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.052709 (E_RNA) where: Base-Base interactions energy: -179.062 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.524 local terms energy: -99.467175 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -297.375241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.375241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.375241 (E_RNA) where: Base-Base interactions energy: -196.418 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.590 local terms energy: -100.367526 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -138.804529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.804529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804529 (E_RNA) where: Base-Base interactions energy: -62.826 where: short stacking energy: -50.023 Base-Backbone interact. energy: -0.295 local terms energy: -75.684283 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -131.326936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.326936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.326936 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.088 local terms energy: -81.681508 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -12.742 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: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -101.329685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.329685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.329685 (E_RNA) where: Base-Base interactions energy: -28.605 where: short stacking energy: -20.304 Base-Backbone interact. energy: -0.575 local terms energy: -72.149571 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -101.860766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.860766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.860766 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -42.373 Base-Backbone interact. energy: -0.361 local terms energy: -54.747200 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: 2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -390.455264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.455264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455264 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -117.866 Base-Backbone interact. energy: -0.579 local terms energy: -126.783495 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -387.051023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.051023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.051023 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.322 local terms energy: -122.316682 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -380.599462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.599462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.599462 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.002 local terms energy: -125.897570 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.985 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -335.629724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.629724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.629724 (E_RNA) where: Base-Base interactions energy: -225.464 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.146 local terms energy: -110.019753 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -25.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -313.237895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.237895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.237895 (E_RNA) where: Base-Base interactions energy: -203.790 where: short stacking energy: -89.523 Base-Backbone interact. energy: 0.384 local terms energy: -109.832422 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -263.229985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.229985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.229985 (E_RNA) where: Base-Base interactions energy: -160.758 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.531 local terms energy: -101.941731 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -138.754436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.754436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.754436 (E_RNA) where: Base-Base interactions energy: -61.784 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.098 local terms energy: -76.872628 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -115.781981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.781981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.781981 (E_RNA) where: Base-Base interactions energy: -44.424 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.173 local terms energy: -71.185053 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -8.477 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: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -116.173731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.173731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.173731 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -40.254 Base-Backbone interact. energy: -0.444 local terms energy: -70.556201 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -4.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -101.230333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.230333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.230333 (E_RNA) where: Base-Base interactions energy: -37.972 where: short stacking energy: -25.239 Base-Backbone interact. energy: 1.334 local terms energy: -64.591947 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -386.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958470 (E_RNA) where: Base-Base interactions energy: -259.366 where: short stacking energy: -112.286 Base-Backbone interact. energy: -1.094 local terms energy: -126.498380 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.054 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -377.048637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.048637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.048637 (E_RNA) where: Base-Base interactions energy: -260.416 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.006 local terms energy: -116.627463 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -378.965365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.965365 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -110.940 Base-Backbone interact. energy: -1.093 local terms energy: -123.843957 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -339.361014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.361014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.361014 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.001 local terms energy: -111.224666 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -301.143634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.143634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.143634 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.480 local terms energy: -106.476667 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -283.339100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.339100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.339100 (E_RNA) where: Base-Base interactions energy: -184.631 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.246 local terms energy: -98.461872 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -12.606 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: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -140.489486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.489486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.489486 (E_RNA) where: Base-Base interactions energy: -54.342 where: short stacking energy: -38.580 Base-Backbone interact. energy: -0.255 local terms energy: -85.893191 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -123.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.268392 (E_RNA) where: Base-Base interactions energy: -50.031 where: short stacking energy: -38.892 Base-Backbone interact. energy: -0.234 local terms energy: -73.004060 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -1.640 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: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -127.577958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.577958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.577958 (E_RNA) where: Base-Base interactions energy: -68.958 where: short stacking energy: -32.919 Base-Backbone interact. energy: -0.376 local terms energy: -58.243833 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -96.786788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.786788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.786788 (E_RNA) where: Base-Base interactions energy: -34.114 where: short stacking energy: -25.859 Base-Backbone interact. energy: -1.607 local terms energy: -61.065430 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -7.754 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -394.503017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.503017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.503017 (E_RNA) where: Base-Base interactions energy: -270.198 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.005 local terms energy: -124.299530 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -34.471 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -386.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940591 (E_RNA) where: Base-Base interactions energy: -268.123 where: short stacking energy: -121.299 Base-Backbone interact. energy: -0.007 local terms energy: -118.811110 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -350.113499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.113499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.113499 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.050 local terms energy: -109.202227 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -370.487202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.487202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.487202 (E_RNA) where: Base-Base interactions energy: -241.527 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.050 local terms energy: -128.909845 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -36.985 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: 88 Temperature: 1.100000 Total energy: -314.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.765036 (E_RNA) where: Base-Base interactions energy: -217.228 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.194 local terms energy: -97.343494 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -263.060703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.060703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.060703 (E_RNA) where: Base-Base interactions energy: -168.895 where: short stacking energy: -77.722 Base-Backbone interact. energy: 0.699 local terms energy: -94.865074 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -126.157385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.157385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.157385 (E_RNA) where: Base-Base interactions energy: -49.852 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.601 local terms energy: -75.704801 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -124.614716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.614716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.614716 (E_RNA) where: Base-Base interactions energy: -49.143 where: short stacking energy: -36.766 Base-Backbone interact. energy: -0.329 local terms energy: -75.142877 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: 2.160 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -121.003804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.003804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.003804 (E_RNA) where: Base-Base interactions energy: -45.469 where: short stacking energy: -44.369 Base-Backbone interact. energy: -0.447 local terms energy: -75.088458 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -118.490136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.490136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.490136 (E_RNA) where: Base-Base interactions energy: -41.050 where: short stacking energy: -35.770 Base-Backbone interact. energy: 0.059 local terms energy: -77.499644 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -5.774 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -395.762159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762159 (E_RNA) where: Base-Base interactions energy: -268.073 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.048 local terms energy: -127.640363 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.680 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -384.989316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.989316 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.717 local terms energy: -124.644336 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.437 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -359.563962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.563962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.563962 (E_RNA) where: Base-Base interactions energy: -240.568 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.496 local terms energy: -118.500330 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -355.275768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.275768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.275768 (E_RNA) where: Base-Base interactions energy: -233.383 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.367 local terms energy: -121.525975 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.900 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -360.808576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.808576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.808576 (E_RNA) where: Base-Base interactions energy: -241.117 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.019 local terms energy: -119.672454 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.448 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -266.399251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.399251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.399251 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.580 local terms energy: -101.340909 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -131.056108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.056108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.056108 (E_RNA) where: Base-Base interactions energy: -58.839 where: short stacking energy: -33.076 Base-Backbone interact. energy: -0.963 local terms energy: -71.253867 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -118.445174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.445174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.445174 (E_RNA) where: Base-Base interactions energy: -51.730 where: short stacking energy: -49.293 Base-Backbone interact. energy: -0.598 local terms energy: -66.117051 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -5.924 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -150.208938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.208938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.208938 (E_RNA) where: Base-Base interactions energy: -63.992 where: short stacking energy: -33.221 Base-Backbone interact. energy: -0.661 local terms energy: -85.556555 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -111.176500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.176500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.176500 (E_RNA) where: Base-Base interactions energy: -37.902 where: short stacking energy: -32.194 Base-Backbone interact. energy: -0.994 local terms energy: -72.280417 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -386.956600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.956600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.956600 (E_RNA) where: Base-Base interactions energy: -260.198 where: short stacking energy: -106.706 Base-Backbone interact. energy: -0.011 local terms energy: -126.747085 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.437 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -396.858320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.858320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.858320 (E_RNA) where: Base-Base interactions energy: -267.331 where: short stacking energy: -117.511 Base-Backbone interact. energy: -2.140 local terms energy: -127.386739 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -346.739939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.739939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739939 (E_RNA) where: Base-Base interactions energy: -227.979 where: short stacking energy: -90.878 Base-Backbone interact. energy: -0.059 local terms energy: -118.701377 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -328.178316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.178316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.178316 (E_RNA) where: Base-Base interactions energy: -223.759 where: short stacking energy: -88.839 Base-Backbone interact. energy: -0.051 local terms energy: -104.368965 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -367.613538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.613538 (E_RNA) where: Base-Base interactions energy: -251.534 where: short stacking energy: -109.418 Base-Backbone interact. energy: -0.000 local terms energy: -116.079021 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -34.726 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: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -251.338874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.338874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.338874 (E_RNA) where: Base-Base interactions energy: -164.972 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.243 local terms energy: -86.124174 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -15.017 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -126.948467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.948467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.948467 (E_RNA) where: Base-Base interactions energy: -43.717 where: short stacking energy: -36.305 Base-Backbone interact. energy: -0.269 local terms energy: -82.962837 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -5.229 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: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -132.095837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.095837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.095837 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -46.209 Base-Backbone interact. energy: 0.383 local terms energy: -67.797714 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -118.833591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.833591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.833591 (E_RNA) where: Base-Base interactions energy: -49.848 where: short stacking energy: -31.579 Base-Backbone interact. energy: -1.023 local terms energy: -67.962598 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -125.073701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.073701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.073701 (E_RNA) where: Base-Base interactions energy: -55.117 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.147 local terms energy: -69.809313 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -3.907 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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -389.235485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.235485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.235485 (E_RNA) where: Base-Base interactions energy: -262.174 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.575 local terms energy: -126.486003 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.458 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -390.020062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.020062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.020062 (E_RNA) where: Base-Base interactions energy: -260.594 where: short stacking energy: -113.952 Base-Backbone interact. energy: -0.009 local terms energy: -129.417277 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -350.489992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.489992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.489992 (E_RNA) where: Base-Base interactions energy: -237.565 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.071 local terms energy: -112.854757 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -27.734 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: 91 Temperature: 1.050000 Total energy: -368.170568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.170568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.170568 (E_RNA) where: Base-Base interactions energy: -253.390 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.002 local terms energy: -114.779022 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -31.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -327.245807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.245807 (E_RNA) where: Base-Base interactions energy: -222.476 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.695 local terms energy: -104.074583 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -26.926 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: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -246.896483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.896483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.896483 (E_RNA) where: Base-Base interactions energy: -169.993 where: short stacking energy: -83.545 Base-Backbone interact. energy: -0.524 local terms energy: -76.378712 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -133.257107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.257107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.257107 (E_RNA) where: Base-Base interactions energy: -58.857 where: short stacking energy: -47.669 Base-Backbone interact. energy: -0.182 local terms energy: -74.218103 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -122.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511568 (E_RNA) where: Base-Base interactions energy: -47.643 where: short stacking energy: -36.132 Base-Backbone interact. energy: -0.531 local terms energy: -74.337445 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -112.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.984057 (E_RNA) where: Base-Base interactions energy: -43.420 where: short stacking energy: -33.630 Base-Backbone interact. energy: -0.355 local terms energy: -69.209273 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -108.390468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390468 (E_RNA) where: Base-Base interactions energy: -44.660 where: short stacking energy: -37.825 Base-Backbone interact. energy: 1.272 local terms energy: -65.002956 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -9.183 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -397.019223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.019223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019223 (E_RNA) where: Base-Base interactions energy: -269.942 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.041 local terms energy: -127.036840 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -375.371785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.371785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.371785 (E_RNA) where: Base-Base interactions energy: -258.703 where: short stacking energy: -115.981 Base-Backbone interact. energy: -1.025 local terms energy: -115.643689 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -387.184837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184837 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.038 local terms energy: -123.334054 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -35.250 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: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -348.376237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.376237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.376237 (E_RNA) where: Base-Base interactions energy: -239.961 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.079 local terms energy: -108.335845 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.557 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -333.845099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.845099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.845099 (E_RNA) where: Base-Base interactions energy: -223.453 where: short stacking energy: -96.736 Base-Backbone interact. energy: -0.163 local terms energy: -110.228853 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -258.817080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.817080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.817080 (E_RNA) where: Base-Base interactions energy: -154.187 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.481 local terms energy: -104.149131 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -193.023542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.023542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.023542 (E_RNA) where: Base-Base interactions energy: -104.525 where: short stacking energy: -66.132 Base-Backbone interact. energy: 0.008 local terms energy: -88.506527 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -130.760202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.760202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.760202 (E_RNA) where: Base-Base interactions energy: -50.971 where: short stacking energy: -39.256 Base-Backbone interact. energy: -0.993 local terms energy: -78.796492 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -127.117406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.117406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.117406 (E_RNA) where: Base-Base interactions energy: -54.328 where: short stacking energy: -40.887 Base-Backbone interact. energy: -0.264 local terms energy: -72.524974 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -11.596 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -106.053886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.053886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.053886 (E_RNA) where: Base-Base interactions energy: -35.474 where: short stacking energy: -34.352 Base-Backbone interact. energy: 0.741 local terms energy: -71.320694 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -12.397 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -396.217722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.217722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.217722 (E_RNA) where: Base-Base interactions energy: -272.154 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.414 local terms energy: -123.650412 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -387.372433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.372433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.372433 (E_RNA) where: Base-Base interactions energy: -260.982 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.002 local terms energy: -126.387864 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -380.724030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.724030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.724030 (E_RNA) where: Base-Base interactions energy: -253.270 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.021 local terms energy: -127.432704 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -357.768440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.768440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.768440 (E_RNA) where: Base-Base interactions energy: -243.467 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.015 local terms energy: -114.286607 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -31.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -308.868372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.868372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.868372 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -88.423 Base-Backbone interact. energy: -0.194 local terms energy: -112.823665 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -17.779 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -246.917709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.917709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.917709 (E_RNA) where: Base-Base interactions energy: -152.582 where: short stacking energy: -72.072 Base-Backbone interact. energy: -0.506 local terms energy: -93.829202 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -186.065958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.065958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.065958 (E_RNA) where: Base-Base interactions energy: -102.620 where: short stacking energy: -49.540 Base-Backbone interact. energy: 0.113 local terms energy: -83.558516 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -123.579097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.579097 (E_RNA) where: Base-Base interactions energy: -54.889 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.163 local terms energy: -68.527763 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -135.148512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.148512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.148512 (E_RNA) where: Base-Base interactions energy: -50.873 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.126 local terms energy: -84.149401 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -114.505671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.505671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.505671 (E_RNA) where: Base-Base interactions energy: -43.792 where: short stacking energy: -38.115 Base-Backbone interact. energy: -0.328 local terms energy: -70.385017 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -393.292430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.292430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.292430 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.497 local terms energy: -134.371854 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.056 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -385.997874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997874 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.002 local terms energy: -125.242067 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -37.570 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -379.772320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.772320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.772320 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -108.223 Base-Backbone interact. energy: -0.021 local terms energy: -120.505629 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -30.770 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -324.590260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.590260 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.321 local terms energy: -104.614977 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -27.862 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -299.332645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.332645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.332645 (E_RNA) where: Base-Base interactions energy: -199.786 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.283 local terms energy: -99.263615 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -262.551675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.551675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551675 (E_RNA) where: Base-Base interactions energy: -174.695 where: short stacking energy: -79.278 Base-Backbone interact. energy: -0.065 local terms energy: -87.790971 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -17.364 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -155.490115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.490115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.490115 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -45.498 Base-Backbone interact. energy: 1.064 local terms energy: -71.769143 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -117.301197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.301197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.301197 (E_RNA) where: Base-Base interactions energy: -40.362 where: short stacking energy: -34.967 Base-Backbone interact. energy: -0.977 local terms energy: -75.961551 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -124.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.479735 (E_RNA) where: Base-Base interactions energy: -46.314 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.138 local terms energy: -78.027667 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -108.513469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.513469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.513469 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.355 local terms energy: -69.803333 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -1.771 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: 95 Temperature: 0.900000 Total energy: -392.831606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.831606 (E_RNA) where: Base-Base interactions energy: -261.862 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.491 local terms energy: -130.479298 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.344 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: 95 Temperature: 0.950000 Total energy: -379.483952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.483952 (E_RNA) where: Base-Base interactions energy: -253.247 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.801 local terms energy: -125.435788 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.491 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -383.590785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590785 (E_RNA) where: Base-Base interactions energy: -261.756 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.173 local terms energy: -121.661021 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -341.732955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.732955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.732955 (E_RNA) where: Base-Base interactions energy: -227.169 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.096 local terms energy: -114.468092 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -18.369 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -308.902593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.902593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.902593 (E_RNA) where: Base-Base interactions energy: -202.035 where: short stacking energy: -77.756 Base-Backbone interact. energy: -0.460 local terms energy: -106.407196 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -283.232023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.232023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.232023 (E_RNA) where: Base-Base interactions energy: -178.730 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.456 local terms energy: -104.046150 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -21.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -159.961048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.961048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.961048 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -30.805 Base-Backbone interact. energy: -0.241 local terms energy: -86.694025 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -7.224 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -123.613135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.613135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.613135 (E_RNA) where: Base-Base interactions energy: -50.154 where: short stacking energy: -47.740 Base-Backbone interact. energy: -0.102 local terms energy: -73.356543 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -6.189 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -112.636704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.636704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.636704 (E_RNA) where: Base-Base interactions energy: -36.616 where: short stacking energy: -36.165 Base-Backbone interact. energy: -0.374 local terms energy: -75.646872 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -119.001180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.001180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.001180 (E_RNA) where: Base-Base interactions energy: -42.275 where: short stacking energy: -24.779 Base-Backbone interact. energy: 0.316 local terms energy: -77.042167 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -386.323182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.323182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.323182 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.132 local terms energy: -121.444967 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -384.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.889177 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -122.045 Base-Backbone interact. energy: -1.044 local terms energy: -107.083822 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -381.205020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205020 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -113.745 Base-Backbone interact. energy: 0.643 local terms energy: -120.048963 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.833 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: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -338.394110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.394110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.394110 (E_RNA) where: Base-Base interactions energy: -232.895 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.010 local terms energy: -105.489456 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -29.415 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: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -269.839332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.839332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.839332 (E_RNA) where: Base-Base interactions energy: -176.026 where: short stacking energy: -78.878 Base-Backbone interact. energy: -0.560 local terms energy: -93.252588 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -323.526547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.526547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.526547 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.004 local terms energy: -112.857042 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -132.333183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.333183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.333183 (E_RNA) where: Base-Base interactions energy: -48.385 where: short stacking energy: -45.564 Base-Backbone interact. energy: 1.090 local terms energy: -85.038313 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -2.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -126.361308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361308 (E_RNA) where: Base-Base interactions energy: -42.751 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.144 local terms energy: -83.465783 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -9.189 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -105.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.830734 (E_RNA) where: Base-Base interactions energy: -43.520 where: short stacking energy: -35.939 Base-Backbone interact. energy: 0.942 local terms energy: -63.253162 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -122.138085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.138085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.138085 (E_RNA) where: Base-Base interactions energy: -47.559 where: short stacking energy: -36.607 Base-Backbone interact. energy: 0.697 local terms energy: -75.276713 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -395.244294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.244294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244294 (E_RNA) where: Base-Base interactions energy: -267.019 where: short stacking energy: -126.936 Base-Backbone interact. energy: 0.440 local terms energy: -128.664534 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -379.787681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.787681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.787681 (E_RNA) where: Base-Base interactions energy: -256.085 where: short stacking energy: -115.899 Base-Backbone interact. energy: 0.124 local terms energy: -123.826747 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -370.498115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.498115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.498115 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -110.129 Base-Backbone interact. energy: -0.066 local terms energy: -122.413291 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -345.862045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862045 (E_RNA) where: Base-Base interactions energy: -231.746 where: short stacking energy: -103.868 Base-Backbone interact. energy: -0.164 local terms energy: -113.952004 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -271.196682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.196682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.196682 (E_RNA) where: Base-Base interactions energy: -172.489 where: short stacking energy: -82.553 Base-Backbone interact. energy: -0.131 local terms energy: -98.576680 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -20.275 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: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -328.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.909852 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -102.354 Base-Backbone interact. energy: -0.011 local terms energy: -112.553291 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -129.991073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.991073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.991073 (E_RNA) where: Base-Base interactions energy: -58.375 where: short stacking energy: -28.105 Base-Backbone interact. energy: -1.844 local terms energy: -69.772118 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: 2.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -115.282503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.282503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.282503 (E_RNA) where: Base-Base interactions energy: -44.607 where: short stacking energy: -28.486 Base-Backbone interact. energy: -0.412 local terms energy: -70.263732 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -116.824002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.824002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.824002 (E_RNA) where: Base-Base interactions energy: -55.125 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.353 local terms energy: -61.346291 where: bonds (distance) C4'-P energy: -8.427 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -105.066575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.066575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.066575 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -30.538 Base-Backbone interact. energy: -0.230 local terms energy: -60.031008 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: 1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -392.131509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.131509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.131509 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.001 local terms energy: -125.370866 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -15.629 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -393.409537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.409537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.409537 (E_RNA) where: Base-Base interactions energy: -267.844 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.003 local terms energy: -125.562560 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.237 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: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -361.738196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.738196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.738196 (E_RNA) where: Base-Base interactions energy: -247.179 where: short stacking energy: -111.875 Base-Backbone interact. energy: -1.050 local terms energy: -113.509219 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.108 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -379.844026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.844026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.844026 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.294 local terms energy: -116.470957 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -305.994264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.994264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.994264 (E_RNA) where: Base-Base interactions energy: -208.994 where: short stacking energy: -81.458 Base-Backbone interact. energy: -1.014 local terms energy: -95.986359 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -276.255363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.255363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.255363 (E_RNA) where: Base-Base interactions energy: -177.399 where: short stacking energy: -83.462 Base-Backbone interact. energy: 0.582 local terms energy: -99.438714 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -10.219 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -121.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.983514 (E_RNA) where: Base-Base interactions energy: -46.494 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.044 local terms energy: -75.446042 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -117.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.724486 (E_RNA) where: Base-Base interactions energy: -40.062 where: short stacking energy: -31.374 Base-Backbone interact. energy: -0.175 local terms energy: -77.488099 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -108.617717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.617717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.617717 (E_RNA) where: Base-Base interactions energy: -46.437 where: short stacking energy: -30.924 Base-Backbone interact. energy: -0.197 local terms energy: -61.983884 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: 3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -101.344622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.344622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.344622 (E_RNA) where: Base-Base interactions energy: -37.395 where: short stacking energy: -22.112 Base-Backbone interact. energy: -1.055 local terms energy: -62.894375 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -17.252 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -386.754557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.754557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.754557 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -117.208 Base-Backbone interact. energy: -0.001 local terms energy: -125.345377 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -19.157 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: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -358.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.914161 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.004 local terms energy: -122.849473 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -384.919004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.919004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.919004 (E_RNA) where: Base-Base interactions energy: -261.685 where: short stacking energy: -121.273 Base-Backbone interact. energy: -0.283 local terms energy: -122.951174 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.859 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: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -372.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.565139 (E_RNA) where: Base-Base interactions energy: -246.422 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.253 local terms energy: -125.890431 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -293.246494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.246494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.246494 (E_RNA) where: Base-Base interactions energy: -195.831 where: short stacking energy: -77.281 Base-Backbone interact. energy: -0.972 local terms energy: -96.443888 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -23.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -134.299560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299560 (E_RNA) where: Base-Base interactions energy: -53.992 where: short stacking energy: -47.271 Base-Backbone interact. energy: -0.146 local terms energy: -80.161068 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -2.895 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -266.785177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.785177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.785177 (E_RNA) where: Base-Base interactions energy: -168.327 where: short stacking energy: -78.615 Base-Backbone interact. energy: 0.151 local terms energy: -98.608957 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -143.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.435398 (E_RNA) where: Base-Base interactions energy: -63.780 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.348 local terms energy: -79.307733 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -4.924 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -119.216540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.216540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.216540 (E_RNA) where: Base-Base interactions energy: -35.451 where: short stacking energy: -34.611 Base-Backbone interact. energy: -0.571 local terms energy: -83.194828 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -117.619303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.619303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.619303 (E_RNA) where: Base-Base interactions energy: -48.092 where: short stacking energy: -35.001 Base-Backbone interact. energy: -1.802 local terms energy: -67.725171 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -9.766 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -389.961232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.961232 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -124.188 Base-Backbone interact. energy: -0.871 local terms energy: -122.823597 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -361.463564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463564 (E_RNA) where: Base-Base interactions energy: -247.549 where: short stacking energy: -110.711 Base-Backbone interact. energy: 0.046 local terms energy: -113.960935 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.376 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -386.505878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.505878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.505878 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.630 local terms energy: -123.734310 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -371.147046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.147046 (E_RNA) where: Base-Base interactions energy: -249.025 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.091 local terms energy: -122.030747 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -300.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.948858 (E_RNA) where: Base-Base interactions energy: -198.634 where: short stacking energy: -87.512 Base-Backbone interact. energy: 0.330 local terms energy: -102.645334 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -161.263497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.263497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.263497 (E_RNA) where: Base-Base interactions energy: -72.383 where: short stacking energy: -41.132 Base-Backbone interact. energy: -0.194 local terms energy: -88.686620 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -252.468268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.468268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.468268 (E_RNA) where: Base-Base interactions energy: -156.678 where: short stacking energy: -85.016 Base-Backbone interact. energy: 0.139 local terms energy: -95.928696 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -139.270025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.270025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.270025 (E_RNA) where: Base-Base interactions energy: -62.126 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.221 local terms energy: -76.922242 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -128.206627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.206627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.206627 (E_RNA) where: Base-Base interactions energy: -63.330 where: short stacking energy: -38.337 Base-Backbone interact. energy: 0.086 local terms energy: -64.962814 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -3.850 tors. eta vs tors. theta energy: 0.945 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -105.563913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.563913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.563913 (E_RNA) where: Base-Base interactions energy: -33.235 where: short stacking energy: -29.843 Base-Backbone interact. energy: 2.500 local terms energy: -74.829394 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -382.357645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.357645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.357645 (E_RNA) where: Base-Base interactions energy: -252.456 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.000 local terms energy: -129.901827 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -384.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125063 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -107.004 Base-Backbone interact. energy: -0.201 local terms energy: -127.576810 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -364.040544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.040544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.040544 (E_RNA) where: Base-Base interactions energy: -241.365 where: short stacking energy: -110.702 Base-Backbone interact. energy: 0.340 local terms energy: -123.015844 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -376.121885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.121885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.121885 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.831 local terms energy: -122.671237 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -316.602507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.602507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.602507 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.186 local terms energy: -106.293676 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -270.669937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.669937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.669937 (E_RNA) where: Base-Base interactions energy: -173.638 where: short stacking energy: -84.715 Base-Backbone interact. energy: -0.086 local terms energy: -96.945822 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -200.740654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.740654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.740654 (E_RNA) where: Base-Base interactions energy: -126.328 where: short stacking energy: -70.381 Base-Backbone interact. energy: 0.292 local terms energy: -74.703885 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -114.248250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.248250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.248250 (E_RNA) where: Base-Base interactions energy: -58.401 where: short stacking energy: -32.699 Base-Backbone interact. energy: 0.581 local terms energy: -56.428105 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -120.811249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.811249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.811249 (E_RNA) where: Base-Base interactions energy: -56.688 where: short stacking energy: -27.272 Base-Backbone interact. energy: 2.042 local terms energy: -66.165292 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -110.425150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.425150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.425150 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -40.390 Base-Backbone interact. energy: -0.546 local terms energy: -64.836888 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -401.088605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.088605 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -120.995 Base-Backbone interact. energy: -0.045 local terms energy: -131.645705 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -38.753 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -387.280848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.280848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.280848 (E_RNA) where: Base-Base interactions energy: -261.484 where: short stacking energy: -118.685 Base-Backbone interact. energy: -0.115 local terms energy: -125.681522 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.337 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -383.005031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.005031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.005031 (E_RNA) where: Base-Base interactions energy: -263.226 where: short stacking energy: -122.509 Base-Backbone interact. energy: -0.002 local terms energy: -119.777372 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -32.850 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -338.654611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.654611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.654611 (E_RNA) where: Base-Base interactions energy: -237.560 where: short stacking energy: -104.553 Base-Backbone interact. energy: -0.821 local terms energy: -100.273742 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -333.466974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.466974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.466974 (E_RNA) where: Base-Base interactions energy: -225.850 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.680 local terms energy: -106.937405 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -254.448011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.448011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.448011 (E_RNA) where: Base-Base interactions energy: -156.766 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.277 local terms energy: -97.404692 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -190.099984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.099984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.099984 (E_RNA) where: Base-Base interactions energy: -108.795 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.718 local terms energy: -80.587148 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -4.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -124.575813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.575813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575813 (E_RNA) where: Base-Base interactions energy: -50.965 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.831 local terms energy: -72.779160 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -12.815 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -111.735160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.735160 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -40.443 Base-Backbone interact. energy: 0.966 local terms energy: -65.397483 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -138.734501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.734501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.734501 (E_RNA) where: Base-Base interactions energy: -62.415 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.464 local terms energy: -75.855390 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: 1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -394.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.591393 (E_RNA) where: Base-Base interactions energy: -270.190 where: short stacking energy: -128.157 Base-Backbone interact. energy: -0.001 local terms energy: -124.400572 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -386.849689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.849689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849689 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.002 local terms energy: -125.704109 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -373.506132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.506132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.506132 (E_RNA) where: Base-Base interactions energy: -252.030 where: short stacking energy: -116.748 Base-Backbone interact. energy: -0.001 local terms energy: -121.475324 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -346.813026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.813026 (E_RNA) where: Base-Base interactions energy: -230.024 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.131 local terms energy: -116.657536 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -28.764 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: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -326.522162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.522162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.522162 (E_RNA) where: Base-Base interactions energy: -219.090 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.131 local terms energy: -107.300918 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -26.395 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -268.981284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.981284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.981284 (E_RNA) where: Base-Base interactions energy: -162.536 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.029 local terms energy: -106.415864 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.974 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -192.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.253464 (E_RNA) where: Base-Base interactions energy: -114.320 where: short stacking energy: -60.304 Base-Backbone interact. energy: -0.727 local terms energy: -77.206190 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -117.471995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.471995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.471995 (E_RNA) where: Base-Base interactions energy: -58.944 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.528 local terms energy: -57.999990 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: 3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -108.534927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.534927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.534927 (E_RNA) where: Base-Base interactions energy: -46.897 where: short stacking energy: -43.165 Base-Backbone interact. energy: 1.313 local terms energy: -62.951043 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: 1.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -105.249588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.249588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.249588 (E_RNA) where: Base-Base interactions energy: -56.166 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.369 local terms energy: -48.714340 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: 10.718 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: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -395.078843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.078843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.078843 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.925 local terms energy: -128.620744 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -378.559364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.559364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.559364 (E_RNA) where: Base-Base interactions energy: -258.803 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.589 local terms energy: -119.167335 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -364.266515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.266515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.266515 (E_RNA) where: Base-Base interactions energy: -243.273 where: short stacking energy: -106.851 Base-Backbone interact. energy: -0.538 local terms energy: -120.455459 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -19.778 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -384.498940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.498940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.498940 (E_RNA) where: Base-Base interactions energy: -261.941 where: short stacking energy: -126.354 Base-Backbone interact. energy: 0.668 local terms energy: -123.225834 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -304.687228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.687228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.687228 (E_RNA) where: Base-Base interactions energy: -198.873 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.068 local terms energy: -105.745807 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -25.822 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: 104 Temperature: 1.150000 Total energy: -269.019348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.019348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.019348 (E_RNA) where: Base-Base interactions energy: -175.048 where: short stacking energy: -82.299 Base-Backbone interact. energy: 2.202 local terms energy: -96.173160 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -139.737368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.737368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.737368 (E_RNA) where: Base-Base interactions energy: -66.422 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.224 local terms energy: -73.091786 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -118.557467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.557467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.557467 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.434 local terms energy: -73.056970 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -16.223 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -115.377382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.377382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.377382 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.050 local terms energy: -61.908896 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: 3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -122.090487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.090487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.090487 (E_RNA) where: Base-Base interactions energy: -41.088 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.816 local terms energy: -80.185971 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -401.048344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.048344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.048344 (E_RNA) where: Base-Base interactions energy: -271.437 where: short stacking energy: -119.117 Base-Backbone interact. energy: -0.220 local terms energy: -129.391702 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -383.317888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.317888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.317888 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -117.873 Base-Backbone interact. energy: -0.004 local terms energy: -123.200357 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -354.856881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.856881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.856881 (E_RNA) where: Base-Base interactions energy: -236.835 where: short stacking energy: -109.288 Base-Backbone interact. energy: -0.090 local terms energy: -117.931968 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -32.812 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: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -363.943932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.943932 (E_RNA) where: Base-Base interactions energy: -248.347 where: short stacking energy: -110.981 Base-Backbone interact. energy: -0.088 local terms energy: -115.509267 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -306.189162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.189162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.189162 (E_RNA) where: Base-Base interactions energy: -191.453 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.589 local terms energy: -114.146538 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -24.866 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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -280.119793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.119793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.119793 (E_RNA) where: Base-Base interactions energy: -175.752 where: short stacking energy: -71.820 Base-Backbone interact. energy: -0.790 local terms energy: -103.577949 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -22.681 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -214.390835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.390835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.390835 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.616 local terms energy: -80.682379 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -127.768919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.768919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.768919 (E_RNA) where: Base-Base interactions energy: -60.756 where: short stacking energy: -51.156 Base-Backbone interact. energy: 0.069 local terms energy: -67.082072 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -138.522565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.522565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.522565 (E_RNA) where: Base-Base interactions energy: -64.889 where: short stacking energy: -41.005 Base-Backbone interact. energy: -0.840 local terms energy: -72.794330 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -103.709944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.709944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.709944 (E_RNA) where: Base-Base interactions energy: -37.088 where: short stacking energy: -29.777 Base-Backbone interact. energy: -0.283 local terms energy: -66.339315 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: 1.941 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: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -388.951404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.951404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.951404 (E_RNA) where: Base-Base interactions energy: -268.154 where: short stacking energy: -117.209 Base-Backbone interact. energy: -0.009 local terms energy: -120.788199 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -388.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.143789 (E_RNA) where: Base-Base interactions energy: -257.008 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.000 local terms energy: -131.135361 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -378.320959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.320959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.320959 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -112.368 Base-Backbone interact. energy: -1.258 local terms energy: -120.639626 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -354.593720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.593720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.593720 (E_RNA) where: Base-Base interactions energy: -240.586 where: short stacking energy: -102.138 Base-Backbone interact. energy: 0.135 local terms energy: -114.141938 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -282.092956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.092956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.092956 (E_RNA) where: Base-Base interactions energy: -187.747 where: short stacking energy: -92.440 Base-Backbone interact. energy: -0.263 local terms energy: -94.083100 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -295.927373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.927373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.927373 (E_RNA) where: Base-Base interactions energy: -206.642 where: short stacking energy: -82.425 Base-Backbone interact. energy: -0.837 local terms energy: -88.448674 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -242.912246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.912246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.912246 (E_RNA) where: Base-Base interactions energy: -150.428 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.887 local terms energy: -91.596436 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -133.133730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.133730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.133730 (E_RNA) where: Base-Base interactions energy: -51.419 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.197 local terms energy: -81.518457 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -13.402 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -107.386080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.386080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.386080 (E_RNA) where: Base-Base interactions energy: -33.990 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.650 local terms energy: -72.746395 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -8.354 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: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -100.756644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.756644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.756644 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -40.451 Base-Backbone interact. energy: 0.409 local terms energy: -58.238549 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -390.943488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.943488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.943488 (E_RNA) where: Base-Base interactions energy: -265.621 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.360 local terms energy: -124.961824 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -382.855151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.855151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.855151 (E_RNA) where: Base-Base interactions energy: -254.579 where: short stacking energy: -121.704 Base-Backbone interact. energy: -0.013 local terms energy: -128.262937 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -368.976366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.976366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.976366 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -107.756 Base-Backbone interact. energy: 0.780 local terms energy: -118.665230 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -340.838740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838740 (E_RNA) where: Base-Base interactions energy: -230.915 where: short stacking energy: -99.975 Base-Backbone interact. energy: -0.698 local terms energy: -109.226382 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -31.152 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: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -267.116973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.116973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.116973 (E_RNA) where: Base-Base interactions energy: -175.097 where: short stacking energy: -85.193 Base-Backbone interact. energy: -0.573 local terms energy: -91.447853 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -26.023 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -265.593428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593428 (E_RNA) where: Base-Base interactions energy: -170.730 where: short stacking energy: -73.357 Base-Backbone interact. energy: -0.086 local terms energy: -94.778036 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -269.784169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.784169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.784169 (E_RNA) where: Base-Base interactions energy: -175.957 where: short stacking energy: -70.671 Base-Backbone interact. energy: -0.239 local terms energy: -93.588783 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -122.622884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.622884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.622884 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -37.162 Base-Backbone interact. energy: -0.367 local terms energy: -76.618064 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -116.874410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.874410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.874410 (E_RNA) where: Base-Base interactions energy: -44.094 where: short stacking energy: -43.050 Base-Backbone interact. energy: -0.462 local terms energy: -72.318500 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -114.297298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.297298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.297298 (E_RNA) where: Base-Base interactions energy: -39.804 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.056 local terms energy: -74.437340 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -3.726 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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -392.872016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.872016 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -117.838 Base-Backbone interact. energy: -0.100 local terms energy: -125.866521 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.578 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -394.632846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.632846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.632846 (E_RNA) where: Base-Base interactions energy: -265.737 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.003 local terms energy: -128.892795 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.392 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: 108 Temperature: 1.000000 Total energy: -378.759805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759805 (E_RNA) where: Base-Base interactions energy: -257.879 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.250 local terms energy: -120.630761 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -344.662531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.662531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.662531 (E_RNA) where: Base-Base interactions energy: -230.284 where: short stacking energy: -93.896 Base-Backbone interact. energy: 0.316 local terms energy: -114.694559 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -29.206 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -274.535590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.535590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.535590 (E_RNA) where: Base-Base interactions energy: -164.278 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.381 local terms energy: -109.876210 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -286.608107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.608107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.608107 (E_RNA) where: Base-Base interactions energy: -185.628 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.293 local terms energy: -100.686591 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -20.459 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -252.502324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502324 (E_RNA) where: Base-Base interactions energy: -161.404 where: short stacking energy: -68.851 Base-Backbone interact. energy: -0.631 local terms energy: -90.467089 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -16.326 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: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -115.675823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.675823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.675823 (E_RNA) where: Base-Base interactions energy: -38.582 where: short stacking energy: -27.096 Base-Backbone interact. energy: -0.498 local terms energy: -76.595845 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -115.548714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.548714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.548714 (E_RNA) where: Base-Base interactions energy: -48.868 where: short stacking energy: -32.394 Base-Backbone interact. energy: 0.115 local terms energy: -66.795898 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -107.368685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.368685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.368685 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -36.347 Base-Backbone interact. energy: -0.174 local terms energy: -64.095928 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -400.372500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.372500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372500 (E_RNA) where: Base-Base interactions energy: -279.020 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.318 local terms energy: -121.033991 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -386.133431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.133431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.133431 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.715 local terms energy: -118.532445 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -14.858 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -370.468488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.468488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468488 (E_RNA) where: Base-Base interactions energy: -253.495 where: short stacking energy: -113.356 Base-Backbone interact. energy: -0.212 local terms energy: -116.760742 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -338.167392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.167392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167392 (E_RNA) where: Base-Base interactions energy: -231.259 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.319 local terms energy: -106.589940 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -281.023431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.023431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.023431 (E_RNA) where: Base-Base interactions energy: -175.137 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.206 local terms energy: -105.680283 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -289.107492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107492 (E_RNA) where: Base-Base interactions energy: -194.881 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.606 local terms energy: -93.620260 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -265.734247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.734247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.734247 (E_RNA) where: Base-Base interactions energy: -177.207 where: short stacking energy: -73.138 Base-Backbone interact. energy: -0.309 local terms energy: -88.218129 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -14.035 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: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -115.976817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.976817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.976817 (E_RNA) where: Base-Base interactions energy: -40.602 where: short stacking energy: -25.019 Base-Backbone interact. energy: -0.360 local terms energy: -75.014995 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: 0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -116.007977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.007977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.007977 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -43.518 Base-Backbone interact. energy: -0.138 local terms energy: -70.412642 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -115.168124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.168124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.168124 (E_RNA) where: Base-Base interactions energy: -42.641 where: short stacking energy: -42.641 Base-Backbone interact. energy: 2.054 local terms energy: -74.580355 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -9.087 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: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -391.843654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.843654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.843654 (E_RNA) where: Base-Base interactions energy: -262.030 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.042 local terms energy: -129.770995 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -22.680 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -389.412243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.412243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.412243 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -117.049 Base-Backbone interact. energy: -0.001 local terms energy: -128.484078 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -377.152584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.152584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.152584 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.640 local terms energy: -117.267499 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -34.221 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: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -331.192856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.192856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.192856 (E_RNA) where: Base-Base interactions energy: -223.059 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.087 local terms energy: -108.046951 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -294.961565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.961565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.961565 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -90.381 Base-Backbone interact. energy: -0.034 local terms energy: -101.784398 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -279.986167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.986167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.986167 (E_RNA) where: Base-Base interactions energy: -177.440 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.010 local terms energy: -102.535977 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -268.811955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.811955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.811955 (E_RNA) where: Base-Base interactions energy: -176.347 where: short stacking energy: -72.040 Base-Backbone interact. energy: -0.768 local terms energy: -91.696764 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -20.293 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -126.676871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.676871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.676871 (E_RNA) where: Base-Base interactions energy: -54.843 where: short stacking energy: -35.313 Base-Backbone interact. energy: -0.990 local terms energy: -70.843957 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -2.817 tors. eta vs tors. theta energy: -4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -119.491685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.491685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.491685 (E_RNA) where: Base-Base interactions energy: -43.270 where: short stacking energy: -39.189 Base-Backbone interact. energy: -0.087 local terms energy: -76.133729 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -5.255 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -112.011201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.011201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.011201 (E_RNA) where: Base-Base interactions energy: -52.244 where: short stacking energy: -22.774 Base-Backbone interact. energy: -0.594 local terms energy: -59.173567 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -11.950 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: 5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -382.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.528615 (E_RNA) where: Base-Base interactions energy: -267.469 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.039 local terms energy: -115.020666 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -387.976666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976666 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.864 local terms energy: -125.767215 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -39.072 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: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -375.120455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.120455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.120455 (E_RNA) where: Base-Base interactions energy: -256.892 where: short stacking energy: -122.694 Base-Backbone interact. energy: -0.376 local terms energy: -117.852436 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -37.802 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: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -340.818094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.818094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.818094 (E_RNA) where: Base-Base interactions energy: -228.453 where: short stacking energy: -101.937 Base-Backbone interact. energy: -1.195 local terms energy: -111.170684 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -27.810 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -323.617626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.617626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.617626 (E_RNA) where: Base-Base interactions energy: -221.782 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.053 local terms energy: -101.781957 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -276.822860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.822860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.822860 (E_RNA) where: Base-Base interactions energy: -181.027 where: short stacking energy: -79.206 Base-Backbone interact. energy: -0.111 local terms energy: -95.684535 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -237.335442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.335442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.335442 (E_RNA) where: Base-Base interactions energy: -154.720 where: short stacking energy: -67.257 Base-Backbone interact. energy: -1.169 local terms energy: -81.446548 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -14.592 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: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -121.430906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.430906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.430906 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -54.244 Base-Backbone interact. energy: -1.150 local terms energy: -65.845473 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -8.623 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: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -112.639332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.639332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.639332 (E_RNA) where: Base-Base interactions energy: -41.394 where: short stacking energy: -41.260 Base-Backbone interact. energy: -0.118 local terms energy: -71.128141 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -110.670753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.670753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.670753 (E_RNA) where: Base-Base interactions energy: -48.491 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.651 local terms energy: -61.528849 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -2.734 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -397.463490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.463490 (E_RNA) where: Base-Base interactions energy: -272.193 where: short stacking energy: -127.889 Base-Backbone interact. energy: 0.144 local terms energy: -125.414706 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -385.924383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.924383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.924383 (E_RNA) where: Base-Base interactions energy: -261.763 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.023 local terms energy: -124.138560 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -37.389 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: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -380.047370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.047370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.047370 (E_RNA) where: Base-Base interactions energy: -255.834 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.010 local terms energy: -124.203982 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -38.069 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: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -343.422314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.422314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422314 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -102.650 Base-Backbone interact. energy: -0.367 local terms energy: -103.628582 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -26.740 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: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -314.485455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.485455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.485455 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -90.961 Base-Backbone interact. energy: 0.165 local terms energy: -108.102809 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -25.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -273.599439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.599439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.599439 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.711 local terms energy: -99.437494 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -25.678 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: 112 Temperature: 1.200000 Total energy: -248.428040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.428040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.428040 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.262 local terms energy: -93.102715 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -144.555188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.555188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.555188 (E_RNA) where: Base-Base interactions energy: -71.877 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.139 local terms energy: -72.539225 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -125.700818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.700818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.700818 (E_RNA) where: Base-Base interactions energy: -51.363 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.824 local terms energy: -73.513621 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -13.976 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: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -110.049069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.049069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.049069 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -36.026 Base-Backbone interact. energy: 0.133 local terms energy: -73.784908 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -2.284 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: 113 Temperature: 0.900000 Total energy: -395.499996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.499996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.499996 (E_RNA) where: Base-Base interactions energy: -266.853 where: short stacking energy: -128.127 Base-Backbone interact. energy: -0.105 local terms energy: -128.542199 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -385.196654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.196654 (E_RNA) where: Base-Base interactions energy: -266.826 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.115 local terms energy: -118.255893 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -378.325759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.325759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.325759 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.205 local terms energy: -118.736990 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.517 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: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -351.983030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.983030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.983030 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.293 local terms energy: -115.050837 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -318.588889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.588889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.588889 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -88.763 Base-Backbone interact. energy: -0.550 local terms energy: -111.983824 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -28.975 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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -266.280089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.280089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.280089 (E_RNA) where: Base-Base interactions energy: -172.713 where: short stacking energy: -76.452 Base-Backbone interact. energy: -0.919 local terms energy: -92.647863 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -273.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.211124 (E_RNA) where: Base-Base interactions energy: -179.438 where: short stacking energy: -75.849 Base-Backbone interact. energy: -0.019 local terms energy: -93.753713 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -137.689049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.689049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.689049 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -24.250 Base-Backbone interact. energy: -1.002 local terms energy: -70.056782 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -123.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.976597 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -44.883 Base-Backbone interact. energy: -1.168 local terms energy: -76.941865 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -4.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -115.445788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.445788 (E_RNA) where: Base-Base interactions energy: -42.725 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.423 local terms energy: -72.298672 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -1.654 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: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -393.128369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.128369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.128369 (E_RNA) where: Base-Base interactions energy: -274.434 where: short stacking energy: -119.675 Base-Backbone interact. energy: -0.001 local terms energy: -118.693472 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -35.371 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: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -386.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.662863 (E_RNA) where: Base-Base interactions energy: -260.852 where: short stacking energy: -115.632 Base-Backbone interact. energy: -0.593 local terms energy: -125.217626 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -358.599787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.599787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.599787 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -110.023 Base-Backbone interact. energy: -0.470 local terms energy: -119.664558 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -375.285295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.285295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.285295 (E_RNA) where: Base-Base interactions energy: -255.864 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.130 local terms energy: -119.291824 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -33.026 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -328.416481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.416481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416481 (E_RNA) where: Base-Base interactions energy: -225.331 where: short stacking energy: -101.300 Base-Backbone interact. energy: 0.034 local terms energy: -103.119426 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -265.724693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.724693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.724693 (E_RNA) where: Base-Base interactions energy: -171.898 where: short stacking energy: -77.151 Base-Backbone interact. energy: 0.333 local terms energy: -94.159749 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -293.876068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.876068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.876068 (E_RNA) where: Base-Base interactions energy: -186.254 where: short stacking energy: -93.084 Base-Backbone interact. energy: -0.217 local terms energy: -107.405687 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -119.040386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.040386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040386 (E_RNA) where: Base-Base interactions energy: -39.581 where: short stacking energy: -34.360 Base-Backbone interact. energy: -0.766 local terms energy: -78.693479 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -1.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -107.841806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.841806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.841806 (E_RNA) where: Base-Base interactions energy: -41.741 where: short stacking energy: -27.569 Base-Backbone interact. energy: -0.536 local terms energy: -65.564398 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: 1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -101.890787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.890787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890787 (E_RNA) where: Base-Base interactions energy: -33.779 where: short stacking energy: -29.011 Base-Backbone interact. energy: -0.421 local terms energy: -67.690343 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -399.935627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.935627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.935627 (E_RNA) where: Base-Base interactions energy: -274.216 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.005 local terms energy: -125.713832 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -13.488 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -396.787513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.787513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.787513 (E_RNA) where: Base-Base interactions energy: -267.706 where: short stacking energy: -122.848 Base-Backbone interact. energy: -0.076 local terms energy: -129.006098 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.521 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -347.703960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.703960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.703960 (E_RNA) where: Base-Base interactions energy: -231.782 where: short stacking energy: -100.367 Base-Backbone interact. energy: -0.521 local terms energy: -115.400915 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -372.535372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.535372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.535372 (E_RNA) where: Base-Base interactions energy: -248.776 where: short stacking energy: -105.758 Base-Backbone interact. energy: -0.369 local terms energy: -123.390532 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -32.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -315.350282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.350282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.350282 (E_RNA) where: Base-Base interactions energy: -215.662 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.266 local terms energy: -99.421346 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -280.001410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.001410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.001410 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -83.064 Base-Backbone interact. energy: -1.784 local terms energy: -105.866047 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -238.046640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.046640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.046640 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -75.189 Base-Backbone interact. energy: -0.161 local terms energy: -88.987349 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -137.625120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.625120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.625120 (E_RNA) where: Base-Base interactions energy: -52.249 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.339 local terms energy: -85.036915 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -8.882 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: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -125.679593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.679593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.679593 (E_RNA) where: Base-Base interactions energy: -34.256 where: short stacking energy: -34.256 Base-Backbone interact. energy: -0.620 local terms energy: -90.803779 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -12.490 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -101.074990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.074990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.074990 (E_RNA) where: Base-Base interactions energy: -29.925 where: short stacking energy: -18.365 Base-Backbone interact. energy: -0.652 local terms energy: -70.498724 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: 4.164 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: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -395.496926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.496926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496926 (E_RNA) where: Base-Base interactions energy: -272.538 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.011 local terms energy: -122.948298 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -376.497361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.497361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.497361 (E_RNA) where: Base-Base interactions energy: -254.090 where: short stacking energy: -117.351 Base-Backbone interact. energy: 0.591 local terms energy: -122.997779 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -383.089183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.089183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089183 (E_RNA) where: Base-Base interactions energy: -254.579 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.027 local terms energy: -128.482928 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -351.748939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.748939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.748939 (E_RNA) where: Base-Base interactions energy: -236.930 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.007 local terms energy: -114.812018 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -310.835296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.835296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.835296 (E_RNA) where: Base-Base interactions energy: -203.234 where: short stacking energy: -84.580 Base-Backbone interact. energy: -0.084 local terms energy: -107.517949 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -25.083 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -287.150098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.150098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.150098 (E_RNA) where: Base-Base interactions energy: -185.661 where: short stacking energy: -82.535 Base-Backbone interact. energy: -0.534 local terms energy: -100.954754 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -12.895 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -235.754693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.754693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.754693 (E_RNA) where: Base-Base interactions energy: -148.740 where: short stacking energy: -75.231 Base-Backbone interact. energy: -0.119 local terms energy: -86.895151 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -117.704832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.704832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.704832 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -45.036 Base-Backbone interact. energy: -1.293 local terms energy: -67.922777 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -119.182484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.182484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.182484 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.124 local terms energy: -67.061180 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -107.952943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.952943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.952943 (E_RNA) where: Base-Base interactions energy: -35.659 where: short stacking energy: -33.184 Base-Backbone interact. energy: -1.063 local terms energy: -71.231432 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -387.960791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.960791 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.062 local terms energy: -116.787546 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -375.234496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.234496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.234496 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -110.333 Base-Backbone interact. energy: 0.480 local terms energy: -120.330060 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.421 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: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -372.026859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.026859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.026859 (E_RNA) where: Base-Base interactions energy: -258.555 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.254 local terms energy: -113.217720 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -338.440587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440587 (E_RNA) where: Base-Base interactions energy: -223.562 where: short stacking energy: -89.449 Base-Backbone interact. energy: -1.331 local terms energy: -113.548066 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -329.850968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.850968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.850968 (E_RNA) where: Base-Base interactions energy: -228.880 where: short stacking energy: -84.894 Base-Backbone interact. energy: -0.519 local terms energy: -100.451272 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.024 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -272.175135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.175135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.175135 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -90.243 Base-Backbone interact. energy: -0.371 local terms energy: -102.654824 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -200.786147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.786147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.786147 (E_RNA) where: Base-Base interactions energy: -115.659 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.692 local terms energy: -84.435115 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -8.178 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -126.561725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.561725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.561725 (E_RNA) where: Base-Base interactions energy: -44.944 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.132 local terms energy: -81.485293 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -107.641995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.641995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.641995 (E_RNA) where: Base-Base interactions energy: -35.505 where: short stacking energy: -27.694 Base-Backbone interact. energy: -0.600 local terms energy: -71.536950 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -107.881160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881160 (E_RNA) where: Base-Base interactions energy: -38.519 where: short stacking energy: -31.138 Base-Backbone interact. energy: 0.553 local terms energy: -69.914839 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -391.686003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.686003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.686003 (E_RNA) where: Base-Base interactions energy: -270.115 where: short stacking energy: -124.759 Base-Backbone interact. energy: -0.105 local terms energy: -121.466433 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -35.661 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: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -391.610305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.610305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.610305 (E_RNA) where: Base-Base interactions energy: -266.173 where: short stacking energy: -112.498 Base-Backbone interact. energy: -1.943 local terms energy: -123.494500 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -375.593951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593951 (E_RNA) where: Base-Base interactions energy: -252.098 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.127 local terms energy: -123.369188 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.565 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: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -347.004428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.004428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.004428 (E_RNA) where: Base-Base interactions energy: -225.869 where: short stacking energy: -102.110 Base-Backbone interact. energy: -1.889 local terms energy: -119.246336 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -306.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.019948 (E_RNA) where: Base-Base interactions energy: -197.429 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.231 local terms energy: -108.360498 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -25.908 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -274.038536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.038536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.038536 (E_RNA) where: Base-Base interactions energy: -166.538 where: short stacking energy: -87.440 Base-Backbone interact. energy: -0.474 local terms energy: -107.026849 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -14.545 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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -251.224314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.224314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.224314 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.210 local terms energy: -99.352209 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -14.147 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -134.461118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.461118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.461118 (E_RNA) where: Base-Base interactions energy: -45.200 where: short stacking energy: -38.195 Base-Backbone interact. energy: -1.005 local terms energy: -88.256743 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -112.184954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.184954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.184954 (E_RNA) where: Base-Base interactions energy: -47.415 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.801 local terms energy: -63.969133 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -8.818 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -106.568112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.568112 (E_RNA) where: Base-Base interactions energy: -34.221 where: short stacking energy: -25.723 Base-Backbone interact. energy: 0.263 local terms energy: -72.609761 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -12.789 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: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -397.222563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.222563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.222563 (E_RNA) where: Base-Base interactions energy: -267.129 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.152 local terms energy: -129.942056 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -40.080 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -383.592576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.592576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.592576 (E_RNA) where: Base-Base interactions energy: -255.703 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.335 local terms energy: -127.554505 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.209 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: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -373.303813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.303813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.303813 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.001 local terms energy: -119.618050 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -334.376497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.376497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.376497 (E_RNA) where: Base-Base interactions energy: -229.149 where: short stacking energy: -96.850 Base-Backbone interact. energy: -0.157 local terms energy: -105.070546 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -24.705 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -303.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.895789 (E_RNA) where: Base-Base interactions energy: -198.216 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.083 local terms energy: -105.597302 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -252.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.415643 (E_RNA) where: Base-Base interactions energy: -159.649 where: short stacking energy: -64.499 Base-Backbone interact. energy: -0.575 local terms energy: -92.192003 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -257.982510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.982510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.982510 (E_RNA) where: Base-Base interactions energy: -162.870 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.296 local terms energy: -94.816408 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -130.921369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.921369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.921369 (E_RNA) where: Base-Base interactions energy: -56.299 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.277 local terms energy: -74.345430 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -11.852 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -107.269885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.269885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.269885 (E_RNA) where: Base-Base interactions energy: -42.490 where: short stacking energy: -20.916 Base-Backbone interact. energy: 2.008 local terms energy: -66.788183 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: 1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -106.860454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.860454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.860454 (E_RNA) where: Base-Base interactions energy: -30.801 where: short stacking energy: -30.801 Base-Backbone interact. energy: -0.488 local terms energy: -75.571295 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -394.464535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.464535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.464535 (E_RNA) where: Base-Base interactions energy: -260.790 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.630 local terms energy: -133.044330 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.765 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: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -387.089998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.089998 (E_RNA) where: Base-Base interactions energy: -261.711 where: short stacking energy: -117.012 Base-Backbone interact. energy: -0.769 local terms energy: -124.610438 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -339.912571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.912571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.912571 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.125 local terms energy: -110.903587 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -29.412 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: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -364.459927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.459927 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -100.357 Base-Backbone interact. energy: -0.050 local terms energy: -116.531970 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -15.968 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -304.262397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.262397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.262397 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.652 local terms energy: -95.454580 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -26.716 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -237.920652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.920652 (E_RNA) where: Base-Base interactions energy: -151.531 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.150 local terms energy: -86.239350 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -130.463191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.463191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.463191 (E_RNA) where: Base-Base interactions energy: -65.185 where: short stacking energy: -38.449 Base-Backbone interact. energy: -0.372 local terms energy: -64.906285 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -266.216401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.216401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.216401 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -81.271 Base-Backbone interact. energy: -1.366 local terms energy: -96.067319 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -14.441 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -116.687885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.687885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.687885 (E_RNA) where: Base-Base interactions energy: -39.906 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.797 local terms energy: -75.985021 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -105.947698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.947698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.947698 (E_RNA) where: Base-Base interactions energy: -37.925 where: short stacking energy: -31.674 Base-Backbone interact. energy: -0.577 local terms energy: -67.445744 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -6.871 tors. eta vs tors. theta energy: -0.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -392.343077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.343077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.343077 (E_RNA) where: Base-Base interactions energy: -268.834 where: short stacking energy: -119.139 Base-Backbone interact. energy: 0.061 local terms energy: -123.569709 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -381.332619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.332619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.332619 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.226 local terms energy: -123.314179 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -332.983055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.983055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.983055 (E_RNA) where: Base-Base interactions energy: -218.174 where: short stacking energy: -95.000 Base-Backbone interact. energy: -0.564 local terms energy: -114.245844 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -363.292890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.292890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.292890 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.003 local terms energy: -111.469384 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.548 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -328.330500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.330500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.330500 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.147 local terms energy: -109.092734 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -28.716 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -255.573116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.573116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.573116 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -72.013 Base-Backbone interact. energy: -0.317 local terms energy: -93.286198 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -127.055133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.055133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.055133 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -38.837 Base-Backbone interact. energy: 0.344 local terms energy: -81.203940 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -9.665 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: 121 Temperature: 1.250000 Total energy: -260.139541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.139541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.139541 (E_RNA) where: Base-Base interactions energy: -163.672 where: short stacking energy: -75.833 Base-Backbone interact. energy: -1.831 local terms energy: -94.636216 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -126.378410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.378410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.378410 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -35.057 Base-Backbone interact. energy: -0.188 local terms energy: -77.572449 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -97.617375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617375 (E_RNA) where: Base-Base interactions energy: -28.728 where: short stacking energy: -28.728 Base-Backbone interact. energy: -0.152 local terms energy: -68.737795 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: 3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -390.376061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376061 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -123.244 Base-Backbone interact. energy: -1.198 local terms energy: -122.301320 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -389.315628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.315628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.315628 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.170 local terms energy: -129.978086 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -38.194 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -382.668814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.668814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.668814 (E_RNA) where: Base-Base interactions energy: -253.819 where: short stacking energy: -119.829 Base-Backbone interact. energy: -0.008 local terms energy: -128.841943 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.426 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: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -324.934827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.934827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.934827 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.480 local terms energy: -111.187403 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -344.170151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.170151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.170151 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -101.716 Base-Backbone interact. energy: -0.461 local terms energy: -110.885212 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -228.361012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.361012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.361012 (E_RNA) where: Base-Base interactions energy: -143.791 where: short stacking energy: -66.618 Base-Backbone interact. energy: -1.135 local terms energy: -83.434353 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -12.229 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: 122 Temperature: 1.200000 Total energy: -260.613672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.613672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.613672 (E_RNA) where: Base-Base interactions energy: -176.059 where: short stacking energy: -75.541 Base-Backbone interact. energy: -0.225 local terms energy: -84.329180 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -16.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -116.146434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.146434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.146434 (E_RNA) where: Base-Base interactions energy: -50.573 where: short stacking energy: -37.124 Base-Backbone interact. energy: -0.227 local terms energy: -65.346602 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -108.120656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.120656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.120656 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.469 local terms energy: -61.403626 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: 5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -106.607409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.607409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.607409 (E_RNA) where: Base-Base interactions energy: -39.422 where: short stacking energy: -39.422 Base-Backbone interact. energy: 0.359 local terms energy: -67.544952 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -394.701398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.701398 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -116.300 Base-Backbone interact. energy: -0.002 local terms energy: -130.968726 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -371.337836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.337836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.337836 (E_RNA) where: Base-Base interactions energy: -244.770 where: short stacking energy: -109.283 Base-Backbone interact. energy: 0.897 local terms energy: -127.464396 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -369.297636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.297636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.297636 (E_RNA) where: Base-Base interactions energy: -254.220 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.041 local terms energy: -115.036617 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -32.750 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -347.721981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.721981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.721981 (E_RNA) where: Base-Base interactions energy: -231.951 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.084 local terms energy: -115.686832 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -12.922 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: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -337.948410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.948410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.948410 (E_RNA) where: Base-Base interactions energy: -228.234 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.185 local terms energy: -109.529469 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -275.062807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.062807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.062807 (E_RNA) where: Base-Base interactions energy: -190.613 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.246 local terms energy: -84.203198 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -237.823370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.823370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.823370 (E_RNA) where: Base-Base interactions energy: -159.857 where: short stacking energy: -71.904 Base-Backbone interact. energy: -0.173 local terms energy: -77.793491 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -13.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -116.350167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.350167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.350167 (E_RNA) where: Base-Base interactions energy: -42.247 where: short stacking energy: -42.158 Base-Backbone interact. energy: 0.814 local terms energy: -74.916997 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -116.121808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.121808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.121808 (E_RNA) where: Base-Base interactions energy: -30.155 where: short stacking energy: -30.155 Base-Backbone interact. energy: 0.062 local terms energy: -86.028400 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -16.399 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: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -108.985498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.985498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.985498 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -23.308 Base-Backbone interact. energy: -0.420 local terms energy: -74.282648 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: 3.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -394.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.895649 (E_RNA) where: Base-Base interactions energy: -265.002 where: short stacking energy: -124.646 Base-Backbone interact. energy: 0.010 local terms energy: -129.904141 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.981 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -394.413162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.413162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.413162 (E_RNA) where: Base-Base interactions energy: -272.643 where: short stacking energy: -128.673 Base-Backbone interact. energy: -1.339 local terms energy: -120.431346 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -377.657943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.657943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657943 (E_RNA) where: Base-Base interactions energy: -250.064 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.698 local terms energy: -126.895590 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -339.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.796540 (E_RNA) where: Base-Base interactions energy: -226.004 where: short stacking energy: -80.401 Base-Backbone interact. energy: -1.150 local terms energy: -112.643004 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -31.576 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -286.800028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.800028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.800028 (E_RNA) where: Base-Base interactions energy: -184.766 where: short stacking energy: -95.449 Base-Backbone interact. energy: -0.162 local terms energy: -101.872130 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -27.314 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -299.566844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.566844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.566844 (E_RNA) where: Base-Base interactions energy: -207.669 where: short stacking energy: -85.858 Base-Backbone interact. energy: -1.068 local terms energy: -90.829227 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -277.637769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.637769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.637769 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -84.352 Base-Backbone interact. energy: -0.341 local terms energy: -99.900638 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -20.138 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -141.249337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.249337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.249337 (E_RNA) where: Base-Base interactions energy: -63.802 where: short stacking energy: -52.388 Base-Backbone interact. energy: 1.665 local terms energy: -79.112349 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -5.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -119.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.202383 (E_RNA) where: Base-Base interactions energy: -47.143 where: short stacking energy: -34.437 Base-Backbone interact. energy: -0.707 local terms energy: -71.352342 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: 2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -105.416507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.416507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.416507 (E_RNA) where: Base-Base interactions energy: -26.670 where: short stacking energy: -25.994 Base-Backbone interact. energy: 0.362 local terms energy: -79.108681 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -395.250965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.250965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.250965 (E_RNA) where: Base-Base interactions energy: -275.084 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.006 local terms energy: -120.161222 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -393.111279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.111279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.111279 (E_RNA) where: Base-Base interactions energy: -261.875 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.078 local terms energy: -131.157886 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -382.809599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.809599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.809599 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -120.527 Base-Backbone interact. energy: -2.670 local terms energy: -117.650924 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.283 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -350.484202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.484202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484202 (E_RNA) where: Base-Base interactions energy: -237.974 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.009 local terms energy: -112.501660 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -276.601542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.601542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.601542 (E_RNA) where: Base-Base interactions energy: -175.054 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.327 local terms energy: -101.220695 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -279.810376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.810376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.810376 (E_RNA) where: Base-Base interactions energy: -182.512 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.068 local terms energy: -97.230391 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -265.546625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.546625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.546625 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -80.279 Base-Backbone interact. energy: 0.408 local terms energy: -76.047566 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -178.187023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.187023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.187023 (E_RNA) where: Base-Base interactions energy: -90.229 where: short stacking energy: -54.501 Base-Backbone interact. energy: -0.881 local terms energy: -87.076989 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -127.774875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.774875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.774875 (E_RNA) where: Base-Base interactions energy: -55.470 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.891 local terms energy: -71.413365 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -105.262108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.262108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.262108 (E_RNA) where: Base-Base interactions energy: -48.084 where: short stacking energy: -27.634 Base-Backbone interact. energy: -0.381 local terms energy: -56.797631 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -0.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -400.023427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.023427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.023427 (E_RNA) where: Base-Base interactions energy: -274.335 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.854 local terms energy: -124.834398 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -386.140145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.140145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.140145 (E_RNA) where: Base-Base interactions energy: -271.467 where: short stacking energy: -122.349 Base-Backbone interact. energy: -0.417 local terms energy: -114.256951 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -342.789613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.789613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.789613 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -104.218 Base-Backbone interact. energy: -0.602 local terms energy: -105.393379 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -379.672312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.672312 (E_RNA) where: Base-Base interactions energy: -254.131 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.669 local terms energy: -124.872582 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.484 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: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -281.315632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.315632 (E_RNA) where: Base-Base interactions energy: -191.134 where: short stacking energy: -81.119 Base-Backbone interact. energy: -0.212 local terms energy: -89.970254 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -257.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.306537 (E_RNA) where: Base-Base interactions energy: -150.911 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.136 local terms energy: -106.259151 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -244.621161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.621161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.621161 (E_RNA) where: Base-Base interactions energy: -148.586 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.746 local terms energy: -95.289434 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -13.159 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: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -199.421811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.421811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.421811 (E_RNA) where: Base-Base interactions energy: -112.039 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.528 local terms energy: -86.854493 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -115.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.363957 (E_RNA) where: Base-Base interactions energy: -39.746 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.128 local terms energy: -75.490700 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -106.552503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.552503 (E_RNA) where: Base-Base interactions energy: -38.110 where: short stacking energy: -29.173 Base-Backbone interact. energy: 0.528 local terms energy: -68.970045 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -389.197139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.197139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197139 (E_RNA) where: Base-Base interactions energy: -263.048 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.339 local terms energy: -125.810696 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -383.175202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.175202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.175202 (E_RNA) where: Base-Base interactions energy: -259.721 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.003 local terms energy: -123.451309 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -324.763558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.763558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.763558 (E_RNA) where: Base-Base interactions energy: -217.414 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.151 local terms energy: -107.198284 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -378.358260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.358260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.358260 (E_RNA) where: Base-Base interactions energy: -260.497 where: short stacking energy: -120.487 Base-Backbone interact. energy: 0.195 local terms energy: -118.056516 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -346.768407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.768407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.768407 (E_RNA) where: Base-Base interactions energy: -244.150 where: short stacking energy: -105.552 Base-Backbone interact. energy: 0.385 local terms energy: -103.004121 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -26.037 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -244.132794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.132794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132794 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -75.787 Base-Backbone interact. energy: 0.336 local terms energy: -93.485357 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -265.590167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.590167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.590167 (E_RNA) where: Base-Base interactions energy: -177.160 where: short stacking energy: -73.624 Base-Backbone interact. energy: -1.723 local terms energy: -86.706347 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -16.031 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: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -201.493508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.493508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.493508 (E_RNA) where: Base-Base interactions energy: -117.740 where: short stacking energy: -47.170 Base-Backbone interact. energy: 0.039 local terms energy: -83.792765 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -104.528734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.528734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.528734 (E_RNA) where: Base-Base interactions energy: -38.901 where: short stacking energy: -36.684 Base-Backbone interact. energy: 0.155 local terms energy: -65.783588 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -109.346333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.346333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.346333 (E_RNA) where: Base-Base interactions energy: -50.439 where: short stacking energy: -37.935 Base-Backbone interact. energy: 0.817 local terms energy: -59.724033 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: 3.352 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: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -382.575663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.575663 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.002 local terms energy: -116.602507 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -30.584 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: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -383.539051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.539051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539051 (E_RNA) where: Base-Base interactions energy: -257.693 where: short stacking energy: -115.063 Base-Backbone interact. energy: -0.015 local terms energy: -125.831792 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -378.815152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.815152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.815152 (E_RNA) where: Base-Base interactions energy: -259.637 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.718 local terms energy: -118.459842 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -30.418 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -333.566263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.566263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.566263 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.130 local terms energy: -112.406682 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -347.378483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.378483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.378483 (E_RNA) where: Base-Base interactions energy: -235.060 where: short stacking energy: -105.585 Base-Backbone interact. energy: -0.066 local terms energy: -112.253145 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -31.093 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -242.467003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.467003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.467003 (E_RNA) where: Base-Base interactions energy: -151.475 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.537 local terms energy: -90.455117 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -266.006353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.006353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.006353 (E_RNA) where: Base-Base interactions energy: -169.866 where: short stacking energy: -70.149 Base-Backbone interact. energy: 2.179 local terms energy: -98.319866 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -173.963786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.963786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.963786 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.489 local terms energy: -84.652080 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -107.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.779451 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -43.971 Base-Backbone interact. energy: 1.839 local terms energy: -64.930952 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -113.299495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.299495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.299495 (E_RNA) where: Base-Base interactions energy: -35.957 where: short stacking energy: -35.957 Base-Backbone interact. energy: -0.304 local terms energy: -77.038493 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -388.429384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.429384 (E_RNA) where: Base-Base interactions energy: -265.439 where: short stacking energy: -117.002 Base-Backbone interact. energy: -0.006 local terms energy: -122.984584 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -15.068 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -394.201959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201959 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -125.894 Base-Backbone interact. energy: -0.916 local terms energy: -122.330178 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -389.942171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.942171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.942171 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.011 local terms energy: -128.327811 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -363.925662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.925662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.925662 (E_RNA) where: Base-Base interactions energy: -254.443 where: short stacking energy: -108.370 Base-Backbone interact. energy: -0.101 local terms energy: -109.381727 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -334.711197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.711197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.711197 (E_RNA) where: Base-Base interactions energy: -225.721 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.258 local terms energy: -108.732151 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -242.239420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.239420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.239420 (E_RNA) where: Base-Base interactions energy: -154.935 where: short stacking energy: -66.704 Base-Backbone interact. energy: -0.224 local terms energy: -87.080875 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -12.005 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -252.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.285820 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.495 local terms energy: -90.684436 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -195.338974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.338974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.338974 (E_RNA) where: Base-Base interactions energy: -112.598 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.004 local terms energy: -82.737255 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -111.534264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534264 (E_RNA) where: Base-Base interactions energy: -35.181 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.214 local terms energy: -76.139281 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: 1.344 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -105.837485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.837485 (E_RNA) where: Base-Base interactions energy: -36.599 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.427 local terms energy: -68.810982 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: 8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -395.496364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.496364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.496364 (E_RNA) where: Base-Base interactions energy: -269.739 where: short stacking energy: -121.334 Base-Backbone interact. energy: 0.179 local terms energy: -125.936498 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.230 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -391.395399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.395399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.395399 (E_RNA) where: Base-Base interactions energy: -263.469 where: short stacking energy: -117.663 Base-Backbone interact. energy: -0.310 local terms energy: -127.616379 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -373.716777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.716777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716777 (E_RNA) where: Base-Base interactions energy: -244.007 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.364 local terms energy: -129.345413 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.766 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -369.234745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.234745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.234745 (E_RNA) where: Base-Base interactions energy: -249.816 where: short stacking energy: -110.820 Base-Backbone interact. energy: -1.291 local terms energy: -118.127614 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.511 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -302.938311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.938311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.938311 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -84.706 Base-Backbone interact. energy: 0.358 local terms energy: -97.637563 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -261.012028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.012028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.012028 (E_RNA) where: Base-Base interactions energy: -167.143 where: short stacking energy: -83.281 Base-Backbone interact. energy: -0.946 local terms energy: -92.923368 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -239.591912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.591912 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -72.675 Base-Backbone interact. energy: -1.187 local terms energy: -86.344970 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -179.619931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.619931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.619931 (E_RNA) where: Base-Base interactions energy: -103.248 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.730 local terms energy: -75.642273 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -11.468 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -124.896163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.896163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.896163 (E_RNA) where: Base-Base interactions energy: -55.063 where: short stacking energy: -44.285 Base-Backbone interact. energy: -0.136 local terms energy: -69.697353 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -6.441 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: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -104.939242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.939242 (E_RNA) where: Base-Base interactions energy: -40.760 where: short stacking energy: -36.159 Base-Backbone interact. energy: -0.732 local terms energy: -63.447423 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -389.916597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916597 (E_RNA) where: Base-Base interactions energy: -260.864 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.011 local terms energy: -129.041650 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -374.985516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.985516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.985516 (E_RNA) where: Base-Base interactions energy: -261.514 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.062 local terms energy: -113.409244 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -30.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -377.628262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.628262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.628262 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.562 local terms energy: -121.291666 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -359.041902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.041902 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.127 local terms energy: -112.491609 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -302.310435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.310435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.310435 (E_RNA) where: Base-Base interactions energy: -202.578 where: short stacking energy: -86.357 Base-Backbone interact. energy: 1.044 local terms energy: -100.776793 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -297.719885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.719885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719885 (E_RNA) where: Base-Base interactions energy: -196.291 where: short stacking energy: -85.371 Base-Backbone interact. energy: -0.442 local terms energy: -100.987059 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -240.403161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.403161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.403161 (E_RNA) where: Base-Base interactions energy: -146.654 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.175 local terms energy: -93.573943 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -213.019716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.019716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.019716 (E_RNA) where: Base-Base interactions energy: -136.033 where: short stacking energy: -63.066 Base-Backbone interact. energy: 0.706 local terms energy: -77.693431 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -113.916099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.916099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.916099 (E_RNA) where: Base-Base interactions energy: -46.889 where: short stacking energy: -42.343 Base-Backbone interact. energy: -0.138 local terms energy: -66.889113 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -107.038279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.038279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.038279 (E_RNA) where: Base-Base interactions energy: -31.428 where: short stacking energy: -17.832 Base-Backbone interact. energy: -0.409 local terms energy: -75.200846 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: 0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -398.453656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.453656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.453656 (E_RNA) where: Base-Base interactions energy: -271.957 where: short stacking energy: -124.446 Base-Backbone interact. energy: -0.213 local terms energy: -126.284390 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -380.867153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.867153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.867153 (E_RNA) where: Base-Base interactions energy: -262.469 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.012 local terms energy: -118.386374 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -15.202 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: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -369.067805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.067805 (E_RNA) where: Base-Base interactions energy: -258.243 where: short stacking energy: -118.744 Base-Backbone interact. energy: 0.518 local terms energy: -111.342836 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -17.236 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: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -361.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.986069 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -104.123 Base-Backbone interact. energy: -1.224 local terms energy: -121.608303 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -35.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -313.832768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.832768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.832768 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.071 local terms energy: -103.309381 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -333.261115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.261115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.261115 (E_RNA) where: Base-Base interactions energy: -223.998 where: short stacking energy: -92.491 Base-Backbone interact. energy: -1.599 local terms energy: -107.664842 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.549 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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -260.719269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.719269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.719269 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -82.085 Base-Backbone interact. energy: -0.052 local terms energy: -86.172870 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -18.729 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -207.265248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.265248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.265248 (E_RNA) where: Base-Base interactions energy: -118.667 where: short stacking energy: -71.347 Base-Backbone interact. energy: -0.213 local terms energy: -88.386027 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -126.671488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.671488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.671488 (E_RNA) where: Base-Base interactions energy: -51.516 where: short stacking energy: -46.327 Base-Backbone interact. energy: -0.400 local terms energy: -74.754812 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -13.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -107.695991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.695991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.695991 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -23.981 Base-Backbone interact. energy: 0.935 local terms energy: -63.709166 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: 2.071 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: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.232431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.232431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.232431 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -123.242 Base-Backbone interact. energy: -0.013 local terms energy: -130.007515 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -385.395671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.395671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.395671 (E_RNA) where: Base-Base interactions energy: -276.820 where: short stacking energy: -125.886 Base-Backbone interact. energy: -0.218 local terms energy: -108.357117 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -385.638378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638378 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.001 local terms energy: -120.606979 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -15.602 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -372.944845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.944845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.944845 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -113.086 Base-Backbone interact. energy: -0.459 local terms energy: -111.927179 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -328.257952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.257952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.257952 (E_RNA) where: Base-Base interactions energy: -211.682 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.102 local terms energy: -116.473663 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -329.932325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.932325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.932325 (E_RNA) where: Base-Base interactions energy: -224.774 where: short stacking energy: -95.340 Base-Backbone interact. energy: -0.174 local terms energy: -104.984510 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -245.144200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.144200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.144200 (E_RNA) where: Base-Base interactions energy: -150.868 where: short stacking energy: -68.277 Base-Backbone interact. energy: -0.069 local terms energy: -94.207132 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -192.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.594072 (E_RNA) where: Base-Base interactions energy: -123.566 where: short stacking energy: -49.253 Base-Backbone interact. energy: -0.259 local terms energy: -68.769927 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -8.003 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -119.740742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.740742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.740742 (E_RNA) where: Base-Base interactions energy: -53.322 where: short stacking energy: -37.581 Base-Backbone interact. energy: -0.713 local terms energy: -65.705154 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: 1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -106.735757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.735757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.735757 (E_RNA) where: Base-Base interactions energy: -32.574 where: short stacking energy: -28.352 Base-Backbone interact. energy: -0.637 local terms energy: -73.523973 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: 5.674 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: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -393.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.211179 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -121.811 Base-Backbone interact. energy: -0.002 local terms energy: -127.963636 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -381.547892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547892 (E_RNA) where: Base-Base interactions energy: -246.971 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.041 local terms energy: -134.536096 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.879 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -373.717844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.717844 (E_RNA) where: Base-Base interactions energy: -245.440 where: short stacking energy: -111.255 Base-Backbone interact. energy: -0.905 local terms energy: -127.372819 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.358 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -369.882800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.882800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.882800 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.040 local terms energy: -121.678943 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -344.322904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.322904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.322904 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -97.363 Base-Backbone interact. energy: -0.508 local terms energy: -113.816087 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -313.148887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.148887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.148887 (E_RNA) where: Base-Base interactions energy: -212.561 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.039 local terms energy: -100.548539 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -21.541 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -198.278884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.278884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.278884 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -59.970 Base-Backbone interact. energy: -0.614 local terms energy: -75.523762 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -8.632 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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -238.111985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.111985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.111985 (E_RNA) where: Base-Base interactions energy: -155.244 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.113 local terms energy: -82.754589 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -112.324362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324362 (E_RNA) where: Base-Base interactions energy: -46.511 where: short stacking energy: -42.260 Base-Backbone interact. energy: -0.558 local terms energy: -65.254789 where: bonds (distance) C4'-P energy: -11.918 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -106.415172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.415172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.415172 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -34.957 Base-Backbone interact. energy: -0.610 local terms energy: -65.917416 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -397.032731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.032731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.032731 (E_RNA) where: Base-Base interactions energy: -274.305 where: short stacking energy: -122.919 Base-Backbone interact. energy: -0.000 local terms energy: -122.727132 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -401.019125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.019125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019125 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -125.358 Base-Backbone interact. energy: -0.037 local terms energy: -131.733466 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -376.246415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.246415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.246415 (E_RNA) where: Base-Base interactions energy: -263.890 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.065 local terms energy: -112.291855 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -347.479035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.479035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.479035 (E_RNA) where: Base-Base interactions energy: -242.722 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.023 local terms energy: -104.733981 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -359.995065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.995065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.995065 (E_RNA) where: Base-Base interactions energy: -240.200 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.010 local terms energy: -119.784760 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -320.341981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.341981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.341981 (E_RNA) where: Base-Base interactions energy: -211.708 where: short stacking energy: -90.139 Base-Backbone interact. energy: -1.178 local terms energy: -107.455925 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -206.469309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469309 (E_RNA) where: Base-Base interactions energy: -117.534 where: short stacking energy: -50.544 Base-Backbone interact. energy: 0.853 local terms energy: -89.788654 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -240.771107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.771107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.771107 (E_RNA) where: Base-Base interactions energy: -143.226 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.106 local terms energy: -97.439021 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -104.479482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.479482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.479482 (E_RNA) where: Base-Base interactions energy: -39.567 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.219 local terms energy: -64.693350 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -4.361 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: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -128.953835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.953835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.953835 (E_RNA) where: Base-Base interactions energy: -69.800 where: short stacking energy: -36.085 Base-Backbone interact. energy: 1.535 local terms energy: -60.688956 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: 1.846 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -390.492035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.492035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492035 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -118.085 Base-Backbone interact. energy: -1.111 local terms energy: -123.551959 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -381.895697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.895697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.895697 (E_RNA) where: Base-Base interactions energy: -256.698 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.312 local terms energy: -124.885803 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -385.736735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.736735 (E_RNA) where: Base-Base interactions energy: -257.402 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.632 local terms energy: -127.702834 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -336.393513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.393513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.393513 (E_RNA) where: Base-Base interactions energy: -220.994 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.114 local terms energy: -115.284529 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -368.749316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.749316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.749316 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.015 local terms energy: -110.517584 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -283.044865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.044865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.044865 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.377 local terms energy: -90.688639 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -268.693791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.693791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.693791 (E_RNA) where: Base-Base interactions energy: -175.274 where: short stacking energy: -82.629 Base-Backbone interact. energy: -0.052 local terms energy: -93.368066 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -24.201 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -266.355796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.355796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.355796 (E_RNA) where: Base-Base interactions energy: -178.555 where: short stacking energy: -71.453 Base-Backbone interact. energy: 0.019 local terms energy: -87.820167 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -140.927039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.927039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.927039 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -43.309 Base-Backbone interact. energy: -0.520 local terms energy: -71.241036 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -121.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.239570 (E_RNA) where: Base-Base interactions energy: -46.261 where: short stacking energy: -25.946 Base-Backbone interact. energy: 0.114 local terms energy: -75.093215 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -395.884014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.884014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.884014 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -122.928 Base-Backbone interact. energy: -1.018 local terms energy: -129.178562 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -379.978026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.978026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.978026 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.028 local terms energy: -115.774118 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -374.914127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.914127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.914127 (E_RNA) where: Base-Base interactions energy: -256.485 where: short stacking energy: -111.787 Base-Backbone interact. energy: 0.340 local terms energy: -118.769540 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -32.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -377.076880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.076880 (E_RNA) where: Base-Base interactions energy: -262.818 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.004 local terms energy: -114.254820 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -32.706 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: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -333.901363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.901363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.901363 (E_RNA) where: Base-Base interactions energy: -231.482 where: short stacking energy: -98.111 Base-Backbone interact. energy: -0.039 local terms energy: -102.380458 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -266.119423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.119423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.119423 (E_RNA) where: Base-Base interactions energy: -167.659 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.568 local terms energy: -97.893202 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -274.081846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.081846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.081846 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.024 local terms energy: -91.382391 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -17.504 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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -282.408563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.408563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.408563 (E_RNA) where: Base-Base interactions energy: -191.745 where: short stacking energy: -78.398 Base-Backbone interact. energy: -0.108 local terms energy: -90.555886 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -17.055 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -111.080600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.080600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.080600 (E_RNA) where: Base-Base interactions energy: -47.083 where: short stacking energy: -41.137 Base-Backbone interact. energy: -0.780 local terms energy: -63.217472 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.037 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -107.692918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.692918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.692918 (E_RNA) where: Base-Base interactions energy: -43.913 where: short stacking energy: -40.308 Base-Backbone interact. energy: -0.047 local terms energy: -63.732196 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -0.697 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -397.750616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.750616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.750616 (E_RNA) where: Base-Base interactions energy: -265.654 where: short stacking energy: -121.703 Base-Backbone interact. energy: -0.041 local terms energy: -132.055464 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -37.581 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -385.543486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.543486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543486 (E_RNA) where: Base-Base interactions energy: -261.581 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.001 local terms energy: -123.961404 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -376.298161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.298161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.298161 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -118.135 Base-Backbone interact. energy: -0.906 local terms energy: -111.570697 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -368.307905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.307905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.307905 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -109.750 Base-Backbone interact. energy: 0.886 local terms energy: -117.255178 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.089 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: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -327.008297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.008297 (E_RNA) where: Base-Base interactions energy: -225.246 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.109 local terms energy: -101.653643 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -291.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.710843 (E_RNA) where: Base-Base interactions energy: -196.841 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.041 local terms energy: -94.828826 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -344.012800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.012800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.012800 (E_RNA) where: Base-Base interactions energy: -238.307 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.050 local terms energy: -105.654991 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -27.372 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -272.092023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.092023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.092023 (E_RNA) where: Base-Base interactions energy: -165.584 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.843 local terms energy: -105.665460 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -23.518 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -127.334586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.334586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.334586 (E_RNA) where: Base-Base interactions energy: -50.168 where: short stacking energy: -44.909 Base-Backbone interact. energy: -0.162 local terms energy: -77.004330 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -127.288939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.288939 (E_RNA) where: Base-Base interactions energy: -63.660 where: short stacking energy: -40.321 Base-Backbone interact. energy: -1.223 local terms energy: -62.406288 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -0.137 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -385.586704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.586704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.586704 (E_RNA) where: Base-Base interactions energy: -259.998 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.594 local terms energy: -124.994279 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -18.416 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: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -382.341262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.341262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.341262 (E_RNA) where: Base-Base interactions energy: -257.899 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.001 local terms energy: -124.441286 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.293 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -375.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.324512 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -100.467 Base-Backbone interact. energy: -0.006 local terms energy: -119.051971 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.139 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -342.520723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.520723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.520723 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -98.290 Base-Backbone interact. energy: -0.652 local terms energy: -107.418606 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -11.324 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -358.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.996538 (E_RNA) where: Base-Base interactions energy: -238.832 where: short stacking energy: -107.775 Base-Backbone interact. energy: -0.710 local terms energy: -119.453930 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -344.036401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.036401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.036401 (E_RNA) where: Base-Base interactions energy: -240.644 where: short stacking energy: -106.142 Base-Backbone interact. energy: -0.034 local terms energy: -103.358501 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -263.828054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.828054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.828054 (E_RNA) where: Base-Base interactions energy: -160.688 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.186 local terms energy: -102.953772 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -18.004 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: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -271.265625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.265625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.265625 (E_RNA) where: Base-Base interactions energy: -182.507 where: short stacking energy: -77.030 Base-Backbone interact. energy: -0.805 local terms energy: -87.954193 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -120.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175743 (E_RNA) where: Base-Base interactions energy: -50.012 where: short stacking energy: -42.824 Base-Backbone interact. energy: -0.288 local terms energy: -69.876005 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -112.372160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372160 (E_RNA) where: Base-Base interactions energy: -38.216 where: short stacking energy: -35.435 Base-Backbone interact. energy: -0.442 local terms energy: -73.714478 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -14.441 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -394.801985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.801985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.801985 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.007 local terms energy: -135.051451 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.558 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: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -388.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.674712 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.002 local terms energy: -121.219002 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.442 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -360.195016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.195016 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.527 local terms energy: -110.409341 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -31.373 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -383.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934453 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.056 local terms energy: -119.829696 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -16.014 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: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -368.344566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.344566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.344566 (E_RNA) where: Base-Base interactions energy: -247.147 where: short stacking energy: -109.466 Base-Backbone interact. energy: -1.058 local terms energy: -120.139364 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -357.954070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954070 (E_RNA) where: Base-Base interactions energy: -243.578 where: short stacking energy: -110.827 Base-Backbone interact. energy: -0.536 local terms energy: -113.839868 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -34.037 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: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -292.327526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.327526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.327526 (E_RNA) where: Base-Base interactions energy: -196.633 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.006 local terms energy: -95.688460 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -255.622986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.622986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.622986 (E_RNA) where: Base-Base interactions energy: -164.657 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.563 local terms energy: -90.403000 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -19.243 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: 140 Temperature: 1.300000 Total energy: -110.234010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.234010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.234010 (E_RNA) where: Base-Base interactions energy: -35.664 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.138 local terms energy: -74.431305 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -1.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -101.121985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.121985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.121985 (E_RNA) where: Base-Base interactions energy: -33.206 where: short stacking energy: -33.206 Base-Backbone interact. energy: -0.179 local terms energy: -67.737128 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -392.273702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.273702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.273702 (E_RNA) where: Base-Base interactions energy: -264.873 where: short stacking energy: -114.732 Base-Backbone interact. energy: 0.359 local terms energy: -127.759833 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -379.247059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.247059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.247059 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.222 local terms energy: -126.057745 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.330 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -356.688308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.688308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.688308 (E_RNA) where: Base-Base interactions energy: -237.855 where: short stacking energy: -107.674 Base-Backbone interact. energy: -0.062 local terms energy: -118.771548 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -32.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -363.545550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.545550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.545550 (E_RNA) where: Base-Base interactions energy: -256.146 where: short stacking energy: -113.399 Base-Backbone interact. energy: -1.098 local terms energy: -106.301024 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -34.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -363.834763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.834763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.834763 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -102.747 Base-Backbone interact. energy: -0.064 local terms energy: -126.798843 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -347.949971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.949971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.949971 (E_RNA) where: Base-Base interactions energy: -240.546 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.748 local terms energy: -106.655382 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -301.736080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.736080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.736080 (E_RNA) where: Base-Base interactions energy: -197.240 where: short stacking energy: -83.083 Base-Backbone interact. energy: -0.261 local terms energy: -104.234215 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -18.605 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -237.547415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.547415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.547415 (E_RNA) where: Base-Base interactions energy: -156.736 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.969 local terms energy: -79.842552 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -13.193 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: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -119.806089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.806089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.806089 (E_RNA) where: Base-Base interactions energy: -52.417 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.987 local terms energy: -66.401959 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -104.737765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.737765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.737765 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.234 local terms energy: -61.669098 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -386.038961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.038961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.038961 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -115.777 Base-Backbone interact. energy: -0.054 local terms energy: -125.400188 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -377.361241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.361241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.361241 (E_RNA) where: Base-Base interactions energy: -256.471 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.625 local terms energy: -120.265979 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -375.114740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.114740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.114740 (E_RNA) where: Base-Base interactions energy: -251.866 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.870 local terms energy: -122.379099 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -344.909026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.909026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.909026 (E_RNA) where: Base-Base interactions energy: -235.829 where: short stacking energy: -99.627 Base-Backbone interact. energy: 0.121 local terms energy: -109.201029 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -361.204988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.204988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.204988 (E_RNA) where: Base-Base interactions energy: -244.390 where: short stacking energy: -113.894 Base-Backbone interact. energy: -0.017 local terms energy: -116.797297 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -355.748934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.748934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.748934 (E_RNA) where: Base-Base interactions energy: -251.407 where: short stacking energy: -107.821 Base-Backbone interact. energy: -0.675 local terms energy: -103.666838 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -319.332619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.332619 (E_RNA) where: Base-Base interactions energy: -216.286 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.081 local terms energy: -102.966012 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -193.561216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.561216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.561216 (E_RNA) where: Base-Base interactions energy: -108.027 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.789 local terms energy: -84.745179 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -13.450 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -122.064505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.064505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.064505 (E_RNA) where: Base-Base interactions energy: -47.047 where: short stacking energy: -47.047 Base-Backbone interact. energy: 0.077 local terms energy: -75.093605 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -116.817245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.817245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.817245 (E_RNA) where: Base-Base interactions energy: -45.134 where: short stacking energy: -32.406 Base-Backbone interact. energy: -0.276 local terms energy: -71.407015 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -387.570856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.570856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.570856 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.086 local terms energy: -125.284654 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -384.974814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974814 (E_RNA) where: Base-Base interactions energy: -254.187 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.242 local terms energy: -130.546189 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -375.092347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.092347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.092347 (E_RNA) where: Base-Base interactions energy: -248.350 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.121 local terms energy: -126.621302 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -366.956283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.956283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.956283 (E_RNA) where: Base-Base interactions energy: -248.110 where: short stacking energy: -109.031 Base-Backbone interact. energy: -0.046 local terms energy: -118.800668 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -320.927164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.927164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.927164 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -87.665 Base-Backbone interact. energy: -1.088 local terms energy: -104.523347 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -325.156779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.156779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.156779 (E_RNA) where: Base-Base interactions energy: -217.465 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.467 local terms energy: -107.224214 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -29.407 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -302.628938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.628938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.628938 (E_RNA) where: Base-Base interactions energy: -216.631 where: short stacking energy: -85.098 Base-Backbone interact. energy: -0.092 local terms energy: -85.905756 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -19.806 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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -191.696849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.696849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.696849 (E_RNA) where: Base-Base interactions energy: -99.072 where: short stacking energy: -56.814 Base-Backbone interact. energy: 0.247 local terms energy: -92.871923 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -17.125 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -118.093883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.093883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.093883 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -23.542 Base-Backbone interact. energy: -0.012 local terms energy: -76.913417 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -8.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -101.839774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.839774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.839774 (E_RNA) where: Base-Base interactions energy: -35.136 where: short stacking energy: -31.987 Base-Backbone interact. energy: -1.060 local terms energy: -65.643724 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -9.716 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -389.837072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.837072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.837072 (E_RNA) where: Base-Base interactions energy: -258.144 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.030 local terms energy: -131.663130 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -382.690319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.690319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.690319 (E_RNA) where: Base-Base interactions energy: -266.085 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.495 local terms energy: -116.109924 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -34.471 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -384.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.680060 (E_RNA) where: Base-Base interactions energy: -258.758 where: short stacking energy: -119.446 Base-Backbone interact. energy: -0.553 local terms energy: -125.368971 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -359.508958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.508958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.508958 (E_RNA) where: Base-Base interactions energy: -244.344 where: short stacking energy: -99.599 Base-Backbone interact. energy: -0.016 local terms energy: -115.148230 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -321.364850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.364850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.364850 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.853 local terms energy: -114.682717 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -340.894992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.894992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.894992 (E_RNA) where: Base-Base interactions energy: -229.925 where: short stacking energy: -101.599 Base-Backbone interact. energy: -0.021 local terms energy: -110.949205 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -316.244268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.244268 (E_RNA) where: Base-Base interactions energy: -212.124 where: short stacking energy: -94.526 Base-Backbone interact. energy: -1.055 local terms energy: -103.065334 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -23.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -190.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739089 (E_RNA) where: Base-Base interactions energy: -109.166 where: short stacking energy: -52.664 Base-Backbone interact. energy: -0.503 local terms energy: -81.070031 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -8.042 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: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -121.076107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.076107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.076107 (E_RNA) where: Base-Base interactions energy: -54.940 where: short stacking energy: -22.307 Base-Backbone interact. energy: -0.192 local terms energy: -65.944741 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: 7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -104.122743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.122743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.122743 (E_RNA) where: Base-Base interactions energy: -38.713 where: short stacking energy: -25.199 Base-Backbone interact. energy: 0.016 local terms energy: -65.425922 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -394.512922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.512922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.512922 (E_RNA) where: Base-Base interactions energy: -266.725 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.019 local terms energy: -127.768720 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -388.152591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152591 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.290 local terms energy: -127.534639 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -377.608384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608384 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.000 local terms energy: -123.515632 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -37.309 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: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -363.942270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.942270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.942270 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.183 local terms energy: -119.455214 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -308.145362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.145362 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.037 local terms energy: -107.084133 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -351.786195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.786195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.786195 (E_RNA) where: Base-Base interactions energy: -248.527 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.321 local terms energy: -102.938462 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -29.401 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -313.860591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.860591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.860591 (E_RNA) where: Base-Base interactions energy: -208.065 where: short stacking energy: -97.370 Base-Backbone interact. energy: -0.204 local terms energy: -105.591866 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -127.928358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.928358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.928358 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -36.754 Base-Backbone interact. energy: -0.702 local terms energy: -79.773477 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -7.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -123.653065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.653065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.653065 (E_RNA) where: Base-Base interactions energy: -55.760 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.699 local terms energy: -67.193944 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -3.064 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -128.738159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.738159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.738159 (E_RNA) where: Base-Base interactions energy: -62.885 where: short stacking energy: -27.773 Base-Backbone interact. energy: -1.029 local terms energy: -64.824235 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: 3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -400.143526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.143526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.143526 (E_RNA) where: Base-Base interactions energy: -267.685 where: short stacking energy: -118.620 Base-Backbone interact. energy: -0.652 local terms energy: -131.806270 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -392.304641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.304641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.304641 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -120.476 Base-Backbone interact. energy: -0.609 local terms energy: -126.909631 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -381.937820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.937820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.937820 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -116.120 Base-Backbone interact. energy: -1.009 local terms energy: -126.396235 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -369.608061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.608061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.608061 (E_RNA) where: Base-Base interactions energy: -254.547 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.000 local terms energy: -115.060911 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -356.343831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343831 (E_RNA) where: Base-Base interactions energy: -240.239 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.677 local terms energy: -115.427011 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -314.706577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.706577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.706577 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.174 local terms energy: -103.539501 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -318.035076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.035076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.035076 (E_RNA) where: Base-Base interactions energy: -213.368 where: short stacking energy: -75.497 Base-Backbone interact. energy: 0.486 local terms energy: -105.152790 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -109.836129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.836129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.836129 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -38.737 Base-Backbone interact. energy: 0.079 local terms energy: -65.943045 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -5.726 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: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -114.349690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.349690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.349690 (E_RNA) where: Base-Base interactions energy: -43.364 where: short stacking energy: -24.243 Base-Backbone interact. energy: -0.297 local terms energy: -70.689616 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -110.388941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388941 (E_RNA) where: Base-Base interactions energy: -27.931 where: short stacking energy: -27.741 Base-Backbone interact. energy: 1.348 local terms energy: -83.805674 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -388.684512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.684512 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.128 local terms energy: -129.234451 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -387.186061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.186061 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.004 local terms energy: -120.661729 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -13.922 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: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -379.613456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.613456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.613456 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.035 local terms energy: -129.366489 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -374.115232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.115232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.115232 (E_RNA) where: Base-Base interactions energy: -251.701 where: short stacking energy: -115.016 Base-Backbone interact. energy: 1.407 local terms energy: -123.820758 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -357.349094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.349094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.349094 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.062 local terms energy: -114.107526 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -30.753 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -334.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.965133 (E_RNA) where: Base-Base interactions energy: -231.026 where: short stacking energy: -92.397 Base-Backbone interact. energy: -0.238 local terms energy: -103.700485 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -28.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -320.532643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.532643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.532643 (E_RNA) where: Base-Base interactions energy: -218.765 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.147 local terms energy: -101.621204 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.915 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -121.881599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.881599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.881599 (E_RNA) where: Base-Base interactions energy: -44.500 where: short stacking energy: -42.782 Base-Backbone interact. energy: 2.093 local terms energy: -79.474101 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -113.104410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.104410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.104410 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -37.689 Base-Backbone interact. energy: -1.180 local terms energy: -53.814488 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -117.745074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.745074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.745074 (E_RNA) where: Base-Base interactions energy: -45.533 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.630 local terms energy: -71.582109 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -394.089834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.089834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.089834 (E_RNA) where: Base-Base interactions energy: -269.427 where: short stacking energy: -129.998 Base-Backbone interact. energy: -0.521 local terms energy: -124.141213 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -381.213959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.213959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.213959 (E_RNA) where: Base-Base interactions energy: -256.479 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.142 local terms energy: -124.592405 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -384.744321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.744321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.744321 (E_RNA) where: Base-Base interactions energy: -273.700 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.165 local terms energy: -110.880106 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -359.396700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.396700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.396700 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -106.069 Base-Backbone interact. energy: -0.530 local terms energy: -110.313299 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.419 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -328.588490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588490 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -99.682 Base-Backbone interact. energy: -0.646 local terms energy: -102.248004 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -10.959 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -327.952478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.952478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.952478 (E_RNA) where: Base-Base interactions energy: -222.184 where: short stacking energy: -98.548 Base-Backbone interact. energy: -0.260 local terms energy: -105.508491 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -311.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.649919 (E_RNA) where: Base-Base interactions energy: -219.764 where: short stacking energy: -89.748 Base-Backbone interact. energy: 1.573 local terms energy: -93.458506 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -26.669 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -114.915649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.915649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.915649 (E_RNA) where: Base-Base interactions energy: -58.048 where: short stacking energy: -40.453 Base-Backbone interact. energy: -1.407 local terms energy: -55.460526 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -0.172 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -121.732857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.732857 (E_RNA) where: Base-Base interactions energy: -48.559 where: short stacking energy: -33.560 Base-Backbone interact. energy: -0.648 local terms energy: -72.525938 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -124.890895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.890895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.890895 (E_RNA) where: Base-Base interactions energy: -52.113 where: short stacking energy: -47.566 Base-Backbone interact. energy: -0.506 local terms energy: -72.271807 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -2.381 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -399.661429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.661429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661429 (E_RNA) where: Base-Base interactions energy: -270.484 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.004 local terms energy: -129.173581 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -386.252602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.252602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.252602 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.010 local terms energy: -118.873960 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -382.495922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.495922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495922 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -116.052 Base-Backbone interact. energy: -0.001 local terms energy: -120.477241 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -369.794508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794508 (E_RNA) where: Base-Base interactions energy: -247.668 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.113 local terms energy: -122.013830 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -19.423 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -330.592567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.592567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.592567 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.183 local terms energy: -107.118109 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -24.569 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -324.925189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.925189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.925189 (E_RNA) where: Base-Base interactions energy: -225.703 where: short stacking energy: -99.189 Base-Backbone interact. energy: -1.908 local terms energy: -97.314433 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -291.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.476096 (E_RNA) where: Base-Base interactions energy: -194.164 where: short stacking energy: -76.372 Base-Backbone interact. energy: -0.025 local terms energy: -97.286742 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -29.934 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -124.675927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.675927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.675927 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.103 local terms energy: -83.293669 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -14.576 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -105.198687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.198687 (E_RNA) where: Base-Base interactions energy: -26.002 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.579 local terms energy: -78.617801 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -105.737295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737295 (E_RNA) where: Base-Base interactions energy: -44.565 where: short stacking energy: -26.745 Base-Backbone interact. energy: -0.397 local terms energy: -60.774710 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: 1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -388.670052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.670052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.670052 (E_RNA) where: Base-Base interactions energy: -268.221 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.006 local terms energy: -120.443392 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -382.263863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.263863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.263863 (E_RNA) where: Base-Base interactions energy: -260.176 where: short stacking energy: -118.598 Base-Backbone interact. energy: -0.499 local terms energy: -121.588268 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.504 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: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -374.907646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.907646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.907646 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.016 local terms energy: -118.323946 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -373.736542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.736542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.736542 (E_RNA) where: Base-Base interactions energy: -249.386 where: short stacking energy: -111.455 Base-Backbone interact. energy: -0.607 local terms energy: -123.742965 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -32.956 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: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -331.756564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756564 (E_RNA) where: Base-Base interactions energy: -217.496 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.068 local terms energy: -114.192192 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -337.750895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.750895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.750895 (E_RNA) where: Base-Base interactions energy: -225.940 where: short stacking energy: -88.656 Base-Backbone interact. energy: -0.091 local terms energy: -111.719944 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -295.922694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.922694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.922694 (E_RNA) where: Base-Base interactions energy: -196.736 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.444 local terms energy: -98.742863 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -21.883 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: 150 Temperature: 1.250000 Total energy: -118.554479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.554479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.554479 (E_RNA) where: Base-Base interactions energy: -50.409 where: short stacking energy: -49.738 Base-Backbone interact. energy: -0.284 local terms energy: -67.860897 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -5.418 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -112.397099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.397099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.397099 (E_RNA) where: Base-Base interactions energy: -38.612 where: short stacking energy: -37.041 Base-Backbone interact. energy: 0.051 local terms energy: -73.836279 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -101.783310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.783310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.783310 (E_RNA) where: Base-Base interactions energy: -28.467 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.191 local terms energy: -73.125789 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -384.825072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.825072 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -116.036 Base-Backbone interact. energy: 2.223 local terms energy: -128.505211 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -394.706649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.706649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.706649 (E_RNA) where: Base-Base interactions energy: -266.987 where: short stacking energy: -119.378 Base-Backbone interact. energy: 0.393 local terms energy: -128.113118 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -376.849136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.849136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.849136 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -116.356 Base-Backbone interact. energy: -0.678 local terms energy: -113.341840 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -365.023234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.023234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.023234 (E_RNA) where: Base-Base interactions energy: -251.740 where: short stacking energy: -115.086 Base-Backbone interact. energy: -0.605 local terms energy: -112.678105 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -370.758881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.758881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758881 (E_RNA) where: Base-Base interactions energy: -249.922 where: short stacking energy: -114.060 Base-Backbone interact. energy: -0.068 local terms energy: -120.768323 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -15.348 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -327.049668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.049668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.049668 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -89.260 Base-Backbone interact. energy: -0.494 local terms energy: -105.112300 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.747 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -302.926527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.926527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.926527 (E_RNA) where: Base-Base interactions energy: -211.970 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.095 local terms energy: -90.861614 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -123.992724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.992724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.992724 (E_RNA) where: Base-Base interactions energy: -46.610 where: short stacking energy: -44.014 Base-Backbone interact. energy: -0.246 local terms energy: -77.136868 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -123.649121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.649121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.649121 (E_RNA) where: Base-Base interactions energy: -57.097 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.201 local terms energy: -66.351106 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -107.949406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.949406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.949406 (E_RNA) where: Base-Base interactions energy: -45.414 where: short stacking energy: -32.543 Base-Backbone interact. energy: 1.609 local terms energy: -64.144711 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -7.490 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: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -396.128963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.128963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.128963 (E_RNA) where: Base-Base interactions energy: -270.230 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.001 local terms energy: -125.897754 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.051 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: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -385.951737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.951737 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.031 local terms energy: -127.305354 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -375.899287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.899287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.899287 (E_RNA) where: Base-Base interactions energy: -252.022 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.000 local terms energy: -123.877051 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -356.446303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.446303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.446303 (E_RNA) where: Base-Base interactions energy: -244.966 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.099 local terms energy: -111.381786 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -371.934226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.934226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.934226 (E_RNA) where: Base-Base interactions energy: -251.198 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.005 local terms energy: -120.731430 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -323.740937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.740937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.740937 (E_RNA) where: Base-Base interactions energy: -221.540 where: short stacking energy: -94.955 Base-Backbone interact. energy: 2.071 local terms energy: -104.271673 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -290.913015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.913015 (E_RNA) where: Base-Base interactions energy: -189.451 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.857 local terms energy: -100.604984 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -122.039106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.039106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.039106 (E_RNA) where: Base-Base interactions energy: -42.021 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.128 local terms energy: -79.890368 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -6.048 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: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -122.986922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.986922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.986922 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -44.157 Base-Backbone interact. energy: -0.091 local terms energy: -75.047272 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -11.305 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: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -106.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.522286 (E_RNA) where: Base-Base interactions energy: -53.692 where: short stacking energy: -30.069 Base-Backbone interact. energy: 1.625 local terms energy: -54.455714 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -401.068658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.068658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.068658 (E_RNA) where: Base-Base interactions energy: -274.439 where: short stacking energy: -120.277 Base-Backbone interact. energy: -0.000 local terms energy: -126.629371 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -385.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.605149 (E_RNA) where: Base-Base interactions energy: -262.114 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.059 local terms energy: -123.432081 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -361.842472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.842472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842472 (E_RNA) where: Base-Base interactions energy: -239.259 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.505 local terms energy: -122.079189 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -377.812912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.812912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.812912 (E_RNA) where: Base-Base interactions energy: -254.174 where: short stacking energy: -115.984 Base-Backbone interact. energy: 1.081 local terms energy: -124.720024 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.773 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -347.209259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209259 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -105.806 Base-Backbone interact. energy: -0.053 local terms energy: -111.688748 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -312.108529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.108529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.108529 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -90.224 Base-Backbone interact. energy: -0.063 local terms energy: -96.519584 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.464 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -341.495365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.495365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.495365 (E_RNA) where: Base-Base interactions energy: -226.333 where: short stacking energy: -91.825 Base-Backbone interact. energy: 0.034 local terms energy: -115.196308 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -147.473990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.473990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.473990 (E_RNA) where: Base-Base interactions energy: -61.977 where: short stacking energy: -35.915 Base-Backbone interact. energy: -0.364 local terms energy: -85.133026 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -110.266930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.266930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.266930 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -38.226 Base-Backbone interact. energy: -0.241 local terms energy: -69.035440 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -6.646 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: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -109.816000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.816000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.816000 (E_RNA) where: Base-Base interactions energy: -58.460 where: short stacking energy: -31.491 Base-Backbone interact. energy: -0.850 local terms energy: -50.506413 where: bonds (distance) C4'-P energy: -6.618 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -393.397280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.397280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.397280 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.010 local terms energy: -123.171405 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -389.831510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.831510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.831510 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -129.548 Base-Backbone interact. energy: -0.332 local terms energy: -117.819665 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -374.511702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.511702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511702 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -116.344 Base-Backbone interact. energy: -0.362 local terms energy: -116.463880 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -358.844863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.844863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.844863 (E_RNA) where: Base-Base interactions energy: -240.878 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.009 local terms energy: -117.957583 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -342.284857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.284857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.284857 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.074 local terms energy: -117.033047 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -349.237641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237641 (E_RNA) where: Base-Base interactions energy: -236.773 where: short stacking energy: -103.126 Base-Backbone interact. energy: -0.391 local terms energy: -112.073647 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -298.505483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.505483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.505483 (E_RNA) where: Base-Base interactions energy: -203.758 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.047 local terms energy: -94.700132 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -125.729348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.729348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.729348 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -45.506 Base-Backbone interact. energy: -0.187 local terms energy: -74.032402 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -116.910166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.910166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.910166 (E_RNA) where: Base-Base interactions energy: -34.034 where: short stacking energy: -27.141 Base-Backbone interact. energy: 1.656 local terms energy: -84.532155 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -97.332579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.332579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.332579 (E_RNA) where: Base-Base interactions energy: -39.675 where: short stacking energy: -18.246 Base-Backbone interact. energy: -0.416 local terms energy: -57.241220 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 11.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -388.094349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.094349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.094349 (E_RNA) where: Base-Base interactions energy: -259.006 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.195 local terms energy: -128.892570 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -32.761 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -380.153683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.153683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.153683 (E_RNA) where: Base-Base interactions energy: -260.199 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.612 local terms energy: -119.342906 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -380.171887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.171887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.171887 (E_RNA) where: Base-Base interactions energy: -254.168 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.122 local terms energy: -125.881863 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -20.161 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: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -331.363451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.363451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.363451 (E_RNA) where: Base-Base interactions energy: -225.920 where: short stacking energy: -96.266 Base-Backbone interact. energy: -0.065 local terms energy: -105.377682 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -352.164718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.164718 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -111.182 Base-Backbone interact. energy: 0.212 local terms energy: -112.264843 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -359.763868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.763868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763868 (E_RNA) where: Base-Base interactions energy: -244.074 where: short stacking energy: -108.736 Base-Backbone interact. energy: -0.002 local terms energy: -115.688039 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -34.066 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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -318.144677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.144677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.144677 (E_RNA) where: Base-Base interactions energy: -210.794 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.934 local terms energy: -106.416272 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -29.259 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: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -134.029454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.029454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.029454 (E_RNA) where: Base-Base interactions energy: -63.466 where: short stacking energy: -28.250 Base-Backbone interact. energy: -0.175 local terms energy: -70.387942 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -13.231 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -135.427420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.427420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.427420 (E_RNA) where: Base-Base interactions energy: -74.217 where: short stacking energy: -33.811 Base-Backbone interact. energy: -1.128 local terms energy: -60.081964 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -9.386 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: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -103.013204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.013204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.013204 (E_RNA) where: Base-Base interactions energy: -36.091 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.591 local terms energy: -66.330411 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -381.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.871889 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.400 local terms energy: -119.889292 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -375.684232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684232 (E_RNA) where: Base-Base interactions energy: -253.730 where: short stacking energy: -114.778 Base-Backbone interact. energy: -0.058 local terms energy: -121.897196 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -370.739704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739704 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -115.906 Base-Backbone interact. energy: 1.063 local terms energy: -118.014388 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -337.322089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.322089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.322089 (E_RNA) where: Base-Base interactions energy: -219.933 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.599 local terms energy: -116.790036 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -26.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -369.006997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.006997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.006997 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -109.374 Base-Backbone interact. energy: -0.080 local terms energy: -119.925073 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -338.953720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.953720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.953720 (E_RNA) where: Base-Base interactions energy: -228.254 where: short stacking energy: -96.104 Base-Backbone interact. energy: -0.240 local terms energy: -110.460189 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -301.643510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.643510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.643510 (E_RNA) where: Base-Base interactions energy: -200.345 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.064 local terms energy: -101.234766 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -23.790 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: 156 Temperature: 1.250000 Total energy: -127.659804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.659804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.659804 (E_RNA) where: Base-Base interactions energy: -48.146 where: short stacking energy: -46.532 Base-Backbone interact. energy: -0.123 local terms energy: -79.390826 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -128.716976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.716976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.716976 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -31.318 Base-Backbone interact. energy: -1.160 local terms energy: -62.419398 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -114.129555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.129555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.129555 (E_RNA) where: Base-Base interactions energy: -49.244 where: short stacking energy: -33.286 Base-Backbone interact. energy: -1.873 local terms energy: -63.012265 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -7.618 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: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -387.474284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.474284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.474284 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -119.915 Base-Backbone interact. energy: -0.137 local terms energy: -127.066217 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -393.071939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.071939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.071939 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.002 local terms energy: -132.827496 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -384.729109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729109 (E_RNA) where: Base-Base interactions energy: -258.114 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.597 local terms energy: -126.018540 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -369.901941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.901941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.901941 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.001 local terms energy: -114.777576 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -339.729591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.729591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.729591 (E_RNA) where: Base-Base interactions energy: -229.259 where: short stacking energy: -96.140 Base-Backbone interact. energy: 0.004 local terms energy: -110.474574 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -319.433881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.433881 (E_RNA) where: Base-Base interactions energy: -213.840 where: short stacking energy: -80.994 Base-Backbone interact. energy: -0.200 local terms energy: -105.393344 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -14.217 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -297.255538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.255538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.255538 (E_RNA) where: Base-Base interactions energy: -198.083 where: short stacking energy: -81.879 Base-Backbone interact. energy: -1.149 local terms energy: -98.023099 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -22.016 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -173.438169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.438169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.438169 (E_RNA) where: Base-Base interactions energy: -96.647 where: short stacking energy: -44.065 Base-Backbone interact. energy: 1.210 local terms energy: -78.001444 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -4.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -111.611077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.611077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.611077 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -29.962 Base-Backbone interact. energy: 0.233 local terms energy: -71.621129 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -101.039691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.039691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.039691 (E_RNA) where: Base-Base interactions energy: -31.499 where: short stacking energy: -26.501 Base-Backbone interact. energy: -0.318 local terms energy: -69.222487 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -398.102174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.102174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.102174 (E_RNA) where: Base-Base interactions energy: -270.762 where: short stacking energy: -122.568 Base-Backbone interact. energy: -0.034 local terms energy: -127.305768 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -385.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.342081 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.494 local terms energy: -120.453509 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.869 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: 158 Temperature: 1.000000 Total energy: -379.204170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.204170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.204170 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.017 local terms energy: -136.186550 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -371.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.293048 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -112.319 Base-Backbone interact. energy: 0.351 local terms energy: -118.192700 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.425 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -354.627995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627995 (E_RNA) where: Base-Base interactions energy: -243.265 where: short stacking energy: -104.003 Base-Backbone interact. energy: -0.647 local terms energy: -110.716138 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -305.991130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.991130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.991130 (E_RNA) where: Base-Base interactions energy: -215.530 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.332 local terms energy: -90.129881 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -273.365634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.365634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.365634 (E_RNA) where: Base-Base interactions energy: -181.073 where: short stacking energy: -79.599 Base-Backbone interact. energy: -0.565 local terms energy: -91.727735 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -220.055370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.055370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.055370 (E_RNA) where: Base-Base interactions energy: -142.415 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.928 local terms energy: -76.712532 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -10.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -116.634585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.634585 (E_RNA) where: Base-Base interactions energy: -34.102 where: short stacking energy: -37.702 Base-Backbone interact. energy: -0.510 local terms energy: -82.022483 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.662 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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -119.146067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.146067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.146067 (E_RNA) where: Base-Base interactions energy: -53.602 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.407 local terms energy: -65.137501 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -395.973798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.973798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.973798 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.012 local terms energy: -128.131670 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -39.633 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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -375.551357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.551357 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.367 local terms energy: -113.630765 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -369.341018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.341018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.341018 (E_RNA) where: Base-Base interactions energy: -247.959 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.032 local terms energy: -121.350191 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -35.119 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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -360.623423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.623423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.623423 (E_RNA) where: Base-Base interactions energy: -245.635 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.009 local terms energy: -114.980147 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -350.060796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.060796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.060796 (E_RNA) where: Base-Base interactions energy: -237.954 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.023 local terms energy: -112.084023 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -31.602 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -307.391648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.391648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.391648 (E_RNA) where: Base-Base interactions energy: -207.678 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.473 local terms energy: -99.240650 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -257.767097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.767097 (E_RNA) where: Base-Base interactions energy: -160.359 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.426 local terms energy: -96.981633 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -21.224 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -136.227791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.227791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.227791 (E_RNA) where: Base-Base interactions energy: -59.497 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.135 local terms energy: -76.595752 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -1.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -195.116100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.116100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.116100 (E_RNA) where: Base-Base interactions energy: -114.757 where: short stacking energy: -59.276 Base-Backbone interact. energy: -0.142 local terms energy: -80.217240 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -15.105 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -123.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.291996 (E_RNA) where: Base-Base interactions energy: -60.262 where: short stacking energy: -32.394 Base-Backbone interact. energy: -0.195 local terms energy: -62.834599 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: 0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -393.719401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.719401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.719401 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.061 local terms energy: -127.887690 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -388.547125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.547125 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.720 local terms energy: -123.028017 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -31.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -394.363070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.363070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.363070 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.039 local terms energy: -130.000419 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -366.359306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.359306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.359306 (E_RNA) where: Base-Base interactions energy: -251.047 where: short stacking energy: -112.239 Base-Backbone interact. energy: 1.017 local terms energy: -116.330071 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -356.843455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.843455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.843455 (E_RNA) where: Base-Base interactions energy: -237.013 where: short stacking energy: -104.070 Base-Backbone interact. energy: -0.090 local terms energy: -119.740782 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -323.083581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.083581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.083581 (E_RNA) where: Base-Base interactions energy: -218.670 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.188 local terms energy: -104.225625 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -300.587627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.587627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.587627 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.056 local terms energy: -100.724488 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -22.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -127.905402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.905402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.905402 (E_RNA) where: Base-Base interactions energy: -63.538 where: short stacking energy: -39.607 Base-Backbone interact. energy: 0.025 local terms energy: -64.393279 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -2.750 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: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -205.125580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.125580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.125580 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -49.028 Base-Backbone interact. energy: -0.118 local terms energy: -80.818108 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -7.719 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -110.806090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.806090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.806090 (E_RNA) where: Base-Base interactions energy: -48.395 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.286 local terms energy: -62.124891 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -7.587 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: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -404.097738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.097738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.097738 (E_RNA) where: Base-Base interactions energy: -269.991 where: short stacking energy: -120.697 Base-Backbone interact. energy: -0.014 local terms energy: -134.092416 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -392.342866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.342866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342866 (E_RNA) where: Base-Base interactions energy: -270.270 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.467 local terms energy: -121.606514 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -369.255917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.255917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.255917 (E_RNA) where: Base-Base interactions energy: -249.779 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.495 local terms energy: -118.981830 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -34.196 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: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -358.436463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.436463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.436463 (E_RNA) where: Base-Base interactions energy: -248.664 where: short stacking energy: -100.959 Base-Backbone interact. energy: -0.475 local terms energy: -109.298252 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -30.440 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: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -369.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.185384 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -116.235 Base-Backbone interact. energy: -0.037 local terms energy: -119.405175 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -16.067 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -308.892706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.892706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.892706 (E_RNA) where: Base-Base interactions energy: -207.100 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.752 local terms energy: -101.040834 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -266.551025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.551025 (E_RNA) where: Base-Base interactions energy: -185.400 where: short stacking energy: -77.129 Base-Backbone interact. energy: -0.571 local terms energy: -80.579830 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -16.206 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: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -245.725149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.725149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.725149 (E_RNA) where: Base-Base interactions energy: -143.128 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.270 local terms energy: -102.327140 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -18.686 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -116.478831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.478831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.478831 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -27.476 Base-Backbone interact. energy: -1.518 local terms energy: -66.336457 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -117.376694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.376694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.376694 (E_RNA) where: Base-Base interactions energy: -34.195 where: short stacking energy: -32.867 Base-Backbone interact. energy: -0.838 local terms energy: -82.344015 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -392.920192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.920192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.920192 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.100 local terms energy: -128.243785 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -395.894628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.894628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.894628 (E_RNA) where: Base-Base interactions energy: -268.181 where: short stacking energy: -121.504 Base-Backbone interact. energy: -0.157 local terms energy: -127.556813 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -372.991965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.991965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.991965 (E_RNA) where: Base-Base interactions energy: -248.587 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.563 local terms energy: -123.842704 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -368.036380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.036380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.036380 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.302 local terms energy: -117.779479 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -314.064235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.064235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.064235 (E_RNA) where: Base-Base interactions energy: -218.889 where: short stacking energy: -87.584 Base-Backbone interact. energy: -0.095 local terms energy: -95.079959 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -354.248052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.248052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.248052 (E_RNA) where: Base-Base interactions energy: -240.737 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.016 local terms energy: -113.494956 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -281.816734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.816734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.816734 (E_RNA) where: Base-Base interactions energy: -182.679 where: short stacking energy: -71.759 Base-Backbone interact. energy: -0.182 local terms energy: -98.955496 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -23.842 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -262.894390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894390 (E_RNA) where: Base-Base interactions energy: -167.420 where: short stacking energy: -77.934 Base-Backbone interact. energy: -0.177 local terms energy: -95.297260 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -20.708 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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -115.361556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.361556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.361556 (E_RNA) where: Base-Base interactions energy: -44.573 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.899 local terms energy: -69.889964 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -95.252459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.252459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.252459 (E_RNA) where: Base-Base interactions energy: -29.149 where: short stacking energy: -21.960 Base-Backbone interact. energy: 2.072 local terms energy: -68.174993 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 2.680 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -394.371150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.371150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.371150 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.684 local terms energy: -121.362249 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -33.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -391.695277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.695277 (E_RNA) where: Base-Base interactions energy: -271.205 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.014 local terms energy: -120.476335 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -381.298215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.298215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.298215 (E_RNA) where: Base-Base interactions energy: -255.750 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.301 local terms energy: -125.247514 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -20.583 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: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -369.794900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794900 (E_RNA) where: Base-Base interactions energy: -254.817 where: short stacking energy: -109.060 Base-Backbone interact. energy: -0.008 local terms energy: -114.969981 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -324.193896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.193896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.193896 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -90.865 Base-Backbone interact. energy: -0.824 local terms energy: -89.507591 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -356.585663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.585663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.585663 (E_RNA) where: Base-Base interactions energy: -246.635 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.037 local terms energy: -109.913649 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -316.798192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.798192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.798192 (E_RNA) where: Base-Base interactions energy: -212.113 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.207 local terms energy: -104.478072 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -237.806247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.806247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.806247 (E_RNA) where: Base-Base interactions energy: -152.349 where: short stacking energy: -71.183 Base-Backbone interact. energy: -0.379 local terms energy: -85.077739 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -131.521015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.521015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.521015 (E_RNA) where: Base-Base interactions energy: -44.592 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.104 local terms energy: -86.825605 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -130.940060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.940060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.940060 (E_RNA) where: Base-Base interactions energy: -54.684 where: short stacking energy: -39.448 Base-Backbone interact. energy: -0.133 local terms energy: -76.122684 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -402.238361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.238361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.238361 (E_RNA) where: Base-Base interactions energy: -265.764 where: short stacking energy: -121.897 Base-Backbone interact. energy: -0.729 local terms energy: -135.745369 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -395.023566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.023566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.023566 (E_RNA) where: Base-Base interactions energy: -268.353 where: short stacking energy: -123.188 Base-Backbone interact. energy: -0.631 local terms energy: -126.040457 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -18.686 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: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -365.025983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.025983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.025983 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.827 local terms energy: -117.092400 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -34.069 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: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -382.108502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.108502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.108502 (E_RNA) where: Base-Base interactions energy: -263.582 where: short stacking energy: -120.038 Base-Backbone interact. energy: -0.024 local terms energy: -118.502401 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -360.635873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.635873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.635873 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.045 local terms energy: -110.331517 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -33.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -318.753683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.753683 (E_RNA) where: Base-Base interactions energy: -225.603 where: short stacking energy: -94.401 Base-Backbone interact. energy: 0.033 local terms energy: -93.183316 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -313.235762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.235762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.235762 (E_RNA) where: Base-Base interactions energy: -215.812 where: short stacking energy: -91.094 Base-Backbone interact. energy: 2.430 local terms energy: -99.853742 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -234.580724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.580724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.580724 (E_RNA) where: Base-Base interactions energy: -154.346 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.630 local terms energy: -79.604811 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -14.290 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -126.401028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.401028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.401028 (E_RNA) where: Base-Base interactions energy: -51.048 where: short stacking energy: -40.591 Base-Backbone interact. energy: 1.346 local terms energy: -76.699569 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -114.321782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.321782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.321782 (E_RNA) where: Base-Base interactions energy: -36.611 where: short stacking energy: -23.051 Base-Backbone interact. energy: -0.239 local terms energy: -77.471421 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -389.068146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.068146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.068146 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -109.444 Base-Backbone interact. energy: -0.846 local terms energy: -129.927176 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -38.074 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -380.739073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.739073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.739073 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -116.948 Base-Backbone interact. energy: -0.305 local terms energy: -115.899911 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -380.963413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.963413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963413 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.018 local terms energy: -120.925797 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -371.820292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.820292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.820292 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.067 local terms energy: -114.626512 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -354.483565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.483565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.483565 (E_RNA) where: Base-Base interactions energy: -235.960 where: short stacking energy: -108.016 Base-Backbone interact. energy: 0.206 local terms energy: -118.729254 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -323.804602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.804602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.804602 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.030 local terms energy: -103.915161 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -29.050 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -308.397243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.397243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.397243 (E_RNA) where: Base-Base interactions energy: -217.671 where: short stacking energy: -87.554 Base-Backbone interact. energy: -0.145 local terms energy: -90.580348 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -246.382143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.382143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.382143 (E_RNA) where: Base-Base interactions energy: -158.430 where: short stacking energy: -59.145 Base-Backbone interact. energy: -0.769 local terms energy: -87.183884 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.463 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -119.258842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.258842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.258842 (E_RNA) where: Base-Base interactions energy: -43.373 where: short stacking energy: -42.220 Base-Backbone interact. energy: -0.133 local terms energy: -75.753215 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -104.029085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.029085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.029085 (E_RNA) where: Base-Base interactions energy: -37.024 where: short stacking energy: -35.343 Base-Backbone interact. energy: -0.389 local terms energy: -66.616068 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -14.325 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -395.252394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.252394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.252394 (E_RNA) where: Base-Base interactions energy: -269.161 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.258 local terms energy: -125.833741 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -381.742014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.742014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.742014 (E_RNA) where: Base-Base interactions energy: -262.803 where: short stacking energy: -104.734 Base-Backbone interact. energy: -0.543 local terms energy: -118.396437 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -381.914152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914152 (E_RNA) where: Base-Base interactions energy: -262.167 where: short stacking energy: -115.171 Base-Backbone interact. energy: -0.885 local terms energy: -118.862677 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -371.167336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.167336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.167336 (E_RNA) where: Base-Base interactions energy: -244.213 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.007 local terms energy: -126.947875 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -16.622 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -323.921246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.921246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.921246 (E_RNA) where: Base-Base interactions energy: -214.516 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.196 local terms energy: -109.208858 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -348.665294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.665294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.665294 (E_RNA) where: Base-Base interactions energy: -238.370 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.398 local terms energy: -109.898163 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -27.156 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -319.521320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.521320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.521320 (E_RNA) where: Base-Base interactions energy: -219.848 where: short stacking energy: -87.998 Base-Backbone interact. energy: -0.509 local terms energy: -99.164781 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -283.515541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515541 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -84.043 Base-Backbone interact. energy: -1.194 local terms energy: -92.609222 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -17.764 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: 166 Temperature: 1.300000 Total energy: -114.565667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.565667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.565667 (E_RNA) where: Base-Base interactions energy: -52.295 where: short stacking energy: -37.971 Base-Backbone interact. energy: -0.572 local terms energy: -61.698059 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: 0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -99.784301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.784301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.784301 (E_RNA) where: Base-Base interactions energy: -29.859 where: short stacking energy: -28.401 Base-Backbone interact. energy: -1.005 local terms energy: -68.919877 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -395.135001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.135001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.135001 (E_RNA) where: Base-Base interactions energy: -261.246 where: short stacking energy: -118.215 Base-Backbone interact. energy: -1.114 local terms energy: -132.774290 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -381.356589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.356589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.356589 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.001 local terms energy: -128.726578 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -36.491 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -377.275344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275344 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -111.723 Base-Backbone interact. energy: -0.762 local terms energy: -113.504590 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -361.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.671729 (E_RNA) where: Base-Base interactions energy: -243.252 where: short stacking energy: -107.638 Base-Backbone interact. energy: -0.385 local terms energy: -118.034323 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -333.740952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.740952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.740952 (E_RNA) where: Base-Base interactions energy: -229.392 where: short stacking energy: -84.560 Base-Backbone interact. energy: -0.242 local terms energy: -104.106737 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -30.145 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -361.337682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.337682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.337682 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -110.484 Base-Backbone interact. energy: -1.316 local terms energy: -113.355138 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -308.431966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.431966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.431966 (E_RNA) where: Base-Base interactions energy: -206.740 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.469 local terms energy: -101.223592 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -261.313010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.313010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.313010 (E_RNA) where: Base-Base interactions energy: -169.963 where: short stacking energy: -69.834 Base-Backbone interact. energy: -1.131 local terms energy: -90.218460 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -137.945359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.945359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.945359 (E_RNA) where: Base-Base interactions energy: -56.643 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.606 local terms energy: -80.696330 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -3.864 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -106.635529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.635529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.635529 (E_RNA) where: Base-Base interactions energy: -31.142 where: short stacking energy: -26.104 Base-Backbone interact. energy: -0.584 local terms energy: -74.909987 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -400.264965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.264965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.264965 (E_RNA) where: Base-Base interactions energy: -269.230 where: short stacking energy: -120.092 Base-Backbone interact. energy: -3.057 local terms energy: -127.977865 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -39.090 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -387.351819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.351819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351819 (E_RNA) where: Base-Base interactions energy: -260.418 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.108 local terms energy: -126.826203 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -381.989427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.989427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.989427 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.002 local terms energy: -125.872367 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -16.834 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: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -360.847185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.847185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.847185 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -103.590 Base-Backbone interact. energy: -0.042 local terms energy: -118.966776 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -14.222 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -368.532497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.532497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.532497 (E_RNA) where: Base-Base interactions energy: -256.580 where: short stacking energy: -109.435 Base-Backbone interact. energy: 1.942 local terms energy: -113.894893 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -37.496 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: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -326.710990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.710990 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.017 local terms energy: -103.334663 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -26.962 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: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -272.789436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.789436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.789436 (E_RNA) where: Base-Base interactions energy: -179.648 where: short stacking energy: -77.927 Base-Backbone interact. energy: -0.289 local terms energy: -92.852469 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -17.633 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: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -295.667293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.667293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.667293 (E_RNA) where: Base-Base interactions energy: -204.495 where: short stacking energy: -87.662 Base-Backbone interact. energy: 1.674 local terms energy: -92.846522 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -116.107381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.107381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.107381 (E_RNA) where: Base-Base interactions energy: -46.362 where: short stacking energy: -34.369 Base-Backbone interact. energy: 1.280 local terms energy: -71.025426 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -13.861 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: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -110.654256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.654256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.654256 (E_RNA) where: Base-Base interactions energy: -34.824 where: short stacking energy: -28.620 Base-Backbone interact. energy: -0.303 local terms energy: -75.527807 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -394.039850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039850 (E_RNA) where: Base-Base interactions energy: -267.250 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.616 local terms energy: -126.173419 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -384.388561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388561 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -117.336 Base-Backbone interact. energy: -1.091 local terms energy: -121.949091 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -368.186521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.186521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.186521 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.106 local terms energy: -112.850470 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -366.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.377404 (E_RNA) where: Base-Base interactions energy: -241.680 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.002 local terms energy: -124.695533 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.518 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -362.356329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.356329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.356329 (E_RNA) where: Base-Base interactions energy: -247.298 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.123 local terms energy: -114.935719 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.362 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: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -265.112515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.112515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.112515 (E_RNA) where: Base-Base interactions energy: -169.070 where: short stacking energy: -71.374 Base-Backbone interact. energy: -1.162 local terms energy: -94.881012 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -305.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.625027 (E_RNA) where: Base-Base interactions energy: -206.161 where: short stacking energy: -79.683 Base-Backbone interact. energy: -1.165 local terms energy: -98.298132 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -303.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.778738 (E_RNA) where: Base-Base interactions energy: -195.501 where: short stacking energy: -86.498 Base-Backbone interact. energy: 0.227 local terms energy: -108.504535 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -122.479683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.479683 (E_RNA) where: Base-Base interactions energy: -46.300 where: short stacking energy: -26.413 Base-Backbone interact. energy: -0.486 local terms energy: -75.693905 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.866 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: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -109.781970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.781970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.781970 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -38.943 Base-Backbone interact. energy: -0.476 local terms energy: -68.382541 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -1.941 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: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -391.282148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.282148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.282148 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -118.882 Base-Backbone interact. energy: -0.594 local terms energy: -125.002342 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -15.701 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -396.811411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.811411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.811411 (E_RNA) where: Base-Base interactions energy: -267.697 where: short stacking energy: -119.186 Base-Backbone interact. energy: -0.168 local terms energy: -128.946248 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.114 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -378.833714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.833714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.833714 (E_RNA) where: Base-Base interactions energy: -265.138 where: short stacking energy: -118.930 Base-Backbone interact. energy: -0.268 local terms energy: -113.428293 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -17.909 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -362.946580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.946580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.946580 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.481 local terms energy: -121.307472 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -357.842455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.842455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.842455 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -102.819 Base-Backbone interact. energy: -0.392 local terms energy: -119.869995 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -288.783571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.783571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.783571 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.037 local terms energy: -99.741911 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -24.119 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -305.515899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.515899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.515899 (E_RNA) where: Base-Base interactions energy: -214.905 where: short stacking energy: -83.223 Base-Backbone interact. energy: -0.140 local terms energy: -90.470368 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -318.298423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298423 (E_RNA) where: Base-Base interactions energy: -223.623 where: short stacking energy: -85.730 Base-Backbone interact. energy: 0.060 local terms energy: -94.735489 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -115.625925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.625925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.625925 (E_RNA) where: Base-Base interactions energy: -40.005 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.201 local terms energy: -75.420309 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -102.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.232836 (E_RNA) where: Base-Base interactions energy: -34.403 where: short stacking energy: -30.803 Base-Backbone interact. energy: -0.278 local terms energy: -67.551943 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -0.133 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -384.960552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960552 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.026 local terms energy: -127.857755 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -382.272236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.272236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.272236 (E_RNA) where: Base-Base interactions energy: -258.980 where: short stacking energy: -114.295 Base-Backbone interact. energy: -1.200 local terms energy: -122.092234 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -375.744925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.744925 (E_RNA) where: Base-Base interactions energy: -259.964 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.652 local terms energy: -115.129065 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.794 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -376.445511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.445511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.445511 (E_RNA) where: Base-Base interactions energy: -247.799 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.494 local terms energy: -128.152976 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -360.550827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.550827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.550827 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -106.959 Base-Backbone interact. energy: -0.021 local terms energy: -118.450950 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -306.213078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.213078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.213078 (E_RNA) where: Base-Base interactions energy: -202.365 where: short stacking energy: -87.821 Base-Backbone interact. energy: -0.136 local terms energy: -103.711903 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -273.487199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.487199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.487199 (E_RNA) where: Base-Base interactions energy: -188.850 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.043 local terms energy: -84.594519 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -17.894 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -246.742265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.742265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.742265 (E_RNA) where: Base-Base interactions energy: -158.769 where: short stacking energy: -61.079 Base-Backbone interact. energy: -0.080 local terms energy: -87.893788 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -15.265 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: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -114.907147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.907147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.907147 (E_RNA) where: Base-Base interactions energy: -40.068 where: short stacking energy: -38.928 Base-Backbone interact. energy: -0.672 local terms energy: -74.167224 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -119.794399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.794399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.794399 (E_RNA) where: Base-Base interactions energy: -55.502 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.218 local terms energy: -64.074384 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -389.950684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.950684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.950684 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -117.774 Base-Backbone interact. energy: -0.005 local terms energy: -128.905866 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -381.974858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974858 (E_RNA) where: Base-Base interactions energy: -261.787 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.117 local terms energy: -120.071128 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -369.360519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.360519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360519 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.003 local terms energy: -113.754693 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -373.956052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.956052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956052 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -116.140 Base-Backbone interact. energy: -0.005 local terms energy: -118.106793 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -365.296092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.296092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.296092 (E_RNA) where: Base-Base interactions energy: -259.512 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.702 local terms energy: -105.082270 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -15.632 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -264.678372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.678372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.678372 (E_RNA) where: Base-Base interactions energy: -173.856 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.613 local terms energy: -90.209149 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -20.383 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -312.681301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.681301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.681301 (E_RNA) where: Base-Base interactions energy: -225.727 where: short stacking energy: -94.821 Base-Backbone interact. energy: -0.130 local terms energy: -86.824678 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -239.786239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.786239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.786239 (E_RNA) where: Base-Base interactions energy: -153.072 where: short stacking energy: -69.412 Base-Backbone interact. energy: -1.117 local terms energy: -85.597377 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -12.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -121.394394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.394394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.394394 (E_RNA) where: Base-Base interactions energy: -54.469 where: short stacking energy: -40.553 Base-Backbone interact. energy: 0.986 local terms energy: -67.911147 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -12.202 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -13.628 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -121.670413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670413 (E_RNA) where: Base-Base interactions energy: -50.935 where: short stacking energy: -43.068 Base-Backbone interact. energy: -0.299 local terms energy: -70.436290 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -389.276909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.276909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.276909 (E_RNA) where: Base-Base interactions energy: -265.993 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.331 local terms energy: -122.953314 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -396.559214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.559214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.559214 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.392 local terms energy: -135.283329 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -384.812141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.812141 (E_RNA) where: Base-Base interactions energy: -262.906 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.624 local terms energy: -121.281994 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -372.909584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.909584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.909584 (E_RNA) where: Base-Base interactions energy: -245.400 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.057 local terms energy: -127.452067 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.765 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: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -365.707185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.707185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.707185 (E_RNA) where: Base-Base interactions energy: -246.315 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.240 local terms energy: -119.151737 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -310.827551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.827551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.827551 (E_RNA) where: Base-Base interactions energy: -209.678 where: short stacking energy: -94.627 Base-Backbone interact. energy: -0.028 local terms energy: -101.121284 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -27.630 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -307.417542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.417542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.417542 (E_RNA) where: Base-Base interactions energy: -210.044 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.349 local terms energy: -97.025040 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -231.906769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.906769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.906769 (E_RNA) where: Base-Base interactions energy: -151.994 where: short stacking energy: -74.088 Base-Backbone interact. energy: -0.693 local terms energy: -79.218840 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -16.864 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: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -112.143615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.143615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.143615 (E_RNA) where: Base-Base interactions energy: -44.139 where: short stacking energy: -44.139 Base-Backbone interact. energy: -0.959 local terms energy: -67.046326 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -109.100295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.100295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.100295 (E_RNA) where: Base-Base interactions energy: -39.016 where: short stacking energy: -32.063 Base-Backbone interact. energy: 0.755 local terms energy: -70.839315 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.918 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -414.974494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.974494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.974494 (E_RNA) where: Base-Base interactions energy: -278.312 where: short stacking energy: -119.368 Base-Backbone interact. energy: -0.671 local terms energy: -135.991005 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -36.223 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -380.298636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.298636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.298636 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -120.582 Base-Backbone interact. energy: -1.169 local terms energy: -123.821118 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -38.450 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: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -377.072714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.072714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.072714 (E_RNA) where: Base-Base interactions energy: -260.793 where: short stacking energy: -115.878 Base-Backbone interact. energy: -0.346 local terms energy: -115.933724 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -15.638 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -367.003613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.003613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003613 (E_RNA) where: Base-Base interactions energy: -251.627 where: short stacking energy: -109.678 Base-Backbone interact. energy: -0.078 local terms energy: -115.298183 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -359.981563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.981563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.981563 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.004 local terms energy: -111.762818 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -298.471592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.471592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.471592 (E_RNA) where: Base-Base interactions energy: -200.767 where: short stacking energy: -89.968 Base-Backbone interact. energy: 2.273 local terms energy: -99.977722 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -261.196860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.196860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.196860 (E_RNA) where: Base-Base interactions energy: -168.244 where: short stacking energy: -79.016 Base-Backbone interact. energy: 0.055 local terms energy: -93.008570 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -293.568440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.568440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.568440 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -81.088 Base-Backbone interact. energy: 0.132 local terms energy: -90.725769 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -19.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -121.571832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.571832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.571832 (E_RNA) where: Base-Base interactions energy: -54.982 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.244 local terms energy: -66.346126 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -0.621 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -100.072322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.072322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.072322 (E_RNA) where: Base-Base interactions energy: -39.968 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.147 local terms energy: -59.957181 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: 4.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -394.596855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.596855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.596855 (E_RNA) where: Base-Base interactions energy: -274.195 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.592 local terms energy: -119.809625 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -384.607119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.607119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607119 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -110.544 Base-Backbone interact. energy: -0.607 local terms energy: -128.870685 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -381.214496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.214496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.214496 (E_RNA) where: Base-Base interactions energy: -258.965 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.178 local terms energy: -122.071292 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -367.437743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.437743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.437743 (E_RNA) where: Base-Base interactions energy: -256.818 where: short stacking energy: -116.440 Base-Backbone interact. energy: -0.009 local terms energy: -110.610665 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.510 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: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -365.264653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.264653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264653 (E_RNA) where: Base-Base interactions energy: -241.797 where: short stacking energy: -110.924 Base-Backbone interact. energy: -0.496 local terms energy: -122.971079 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -320.676687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.676687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.676687 (E_RNA) where: Base-Base interactions energy: -220.835 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.101 local terms energy: -99.740733 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -272.492064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.492064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.492064 (E_RNA) where: Base-Base interactions energy: -180.364 where: short stacking energy: -75.120 Base-Backbone interact. energy: -0.878 local terms energy: -91.250331 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -19.641 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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -336.432402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.432402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.432402 (E_RNA) where: Base-Base interactions energy: -227.513 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.290 local terms energy: -108.629519 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -32.555 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: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -109.912594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.912594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.912594 (E_RNA) where: Base-Base interactions energy: -29.824 where: short stacking energy: -29.824 Base-Backbone interact. energy: 0.528 local terms energy: -80.616931 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: 4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -103.419482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.419482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419482 (E_RNA) where: Base-Base interactions energy: -31.108 where: short stacking energy: -29.749 Base-Backbone interact. energy: 1.116 local terms energy: -73.427408 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -391.220825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.220825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220825 (E_RNA) where: Base-Base interactions energy: -259.620 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.021 local terms energy: -131.580002 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -384.139482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.139482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.139482 (E_RNA) where: Base-Base interactions energy: -257.813 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.001 local terms energy: -126.325460 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -370.828322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.828322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.828322 (E_RNA) where: Base-Base interactions energy: -263.086 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.187 local terms energy: -107.556171 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -33.553 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -376.318030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.318030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.318030 (E_RNA) where: Base-Base interactions energy: -255.838 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.048 local terms energy: -120.432059 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -370.935036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.935036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.935036 (E_RNA) where: Base-Base interactions energy: -252.264 where: short stacking energy: -106.264 Base-Backbone interact. energy: -0.009 local terms energy: -118.661962 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -316.145799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.145799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.145799 (E_RNA) where: Base-Base interactions energy: -210.029 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.345 local terms energy: -105.771554 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -356.170150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.170150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.170150 (E_RNA) where: Base-Base interactions energy: -241.060 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.221 local terms energy: -114.889108 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -237.531233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.531233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.531233 (E_RNA) where: Base-Base interactions energy: -149.631 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.111 local terms energy: -87.789453 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -115.520607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.520607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.520607 (E_RNA) where: Base-Base interactions energy: -41.922 where: short stacking energy: -34.033 Base-Backbone interact. energy: 0.758 local terms energy: -74.356407 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -1.498 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: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -123.253187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.253187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.253187 (E_RNA) where: Base-Base interactions energy: -63.538 where: short stacking energy: -48.362 Base-Backbone interact. energy: 3.126 local terms energy: -62.840553 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -393.239305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.239305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.239305 (E_RNA) where: Base-Base interactions energy: -270.790 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.062 local terms energy: -122.387175 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -385.542274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.542274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.542274 (E_RNA) where: Base-Base interactions energy: -263.611 where: short stacking energy: -120.495 Base-Backbone interact. energy: -0.023 local terms energy: -121.908205 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -381.375918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.375918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.375918 (E_RNA) where: Base-Base interactions energy: -261.145 where: short stacking energy: -121.560 Base-Backbone interact. energy: 1.233 local terms energy: -121.463996 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -380.545209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.545209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.545209 (E_RNA) where: Base-Base interactions energy: -256.837 where: short stacking energy: -109.992 Base-Backbone interact. energy: -1.805 local terms energy: -121.902965 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -372.685119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.685119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.685119 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.115 local terms energy: -119.453508 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.580 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: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -346.191761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.191761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191761 (E_RNA) where: Base-Base interactions energy: -237.733 where: short stacking energy: -106.435 Base-Backbone interact. energy: 4.007 local terms energy: -112.466172 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -307.417434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.417434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.417434 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -91.167 Base-Backbone interact. energy: -0.004 local terms energy: -103.095186 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -214.168692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.168692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.168692 (E_RNA) where: Base-Base interactions energy: -138.042 where: short stacking energy: -59.574 Base-Backbone interact. energy: -0.249 local terms energy: -75.877570 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -8.224 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: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -111.046115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.046115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.046115 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.531 local terms energy: -66.949260 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -111.320192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.320192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.320192 (E_RNA) where: Base-Base interactions energy: -50.752 where: short stacking energy: -34.502 Base-Backbone interact. energy: 1.327 local terms energy: -61.895317 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: 4.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -384.087890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.087890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.087890 (E_RNA) where: Base-Base interactions energy: -260.610 where: short stacking energy: -111.500 Base-Backbone interact. energy: -0.396 local terms energy: -123.081480 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -387.426104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.426104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.426104 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -119.579 Base-Backbone interact. energy: -1.358 local terms energy: -121.566242 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -373.618061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.618061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.618061 (E_RNA) where: Base-Base interactions energy: -262.170 where: short stacking energy: -114.709 Base-Backbone interact. energy: 0.067 local terms energy: -111.514966 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -361.950668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.950668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.950668 (E_RNA) where: Base-Base interactions energy: -249.896 where: short stacking energy: -117.528 Base-Backbone interact. energy: -1.080 local terms energy: -110.973908 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.698 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -354.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.610751 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -110.469 Base-Backbone interact. energy: -0.614 local terms energy: -113.492407 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.204 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -355.449619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.449619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.449619 (E_RNA) where: Base-Base interactions energy: -243.578 where: short stacking energy: -109.294 Base-Backbone interact. energy: -0.164 local terms energy: -111.707334 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -304.334066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.334066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.334066 (E_RNA) where: Base-Base interactions energy: -205.230 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.069 local terms energy: -99.035642 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -24.098 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -208.132439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.132439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.132439 (E_RNA) where: Base-Base interactions energy: -136.022 where: short stacking energy: -58.476 Base-Backbone interact. energy: 2.021 local terms energy: -74.131634 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -117.818133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.818133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.818133 (E_RNA) where: Base-Base interactions energy: -42.755 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.158 local terms energy: -74.904641 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -1.361 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: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -117.978428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.978428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.978428 (E_RNA) where: Base-Base interactions energy: -36.972 where: short stacking energy: -29.815 Base-Backbone interact. energy: -0.201 local terms energy: -80.805464 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -5.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -389.699469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.699469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.699469 (E_RNA) where: Base-Base interactions energy: -270.873 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.824 local terms energy: -119.649747 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -385.623073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.623073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.623073 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -122.980 Base-Backbone interact. energy: -0.747 local terms energy: -121.832072 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -375.811774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.811774 (E_RNA) where: Base-Base interactions energy: -264.451 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.006 local terms energy: -111.355430 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -371.909215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.909215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.909215 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.033 local terms energy: -120.361938 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -367.917734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.917734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.917734 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.649 local terms energy: -116.959097 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -348.430577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.430577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.430577 (E_RNA) where: Base-Base interactions energy: -223.290 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.117 local terms energy: -125.022986 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -30.389 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -300.180660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.180660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.180660 (E_RNA) where: Base-Base interactions energy: -202.655 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.087 local terms energy: -97.438788 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -178.602115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.602115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.602115 (E_RNA) where: Base-Base interactions energy: -109.067 where: short stacking energy: -52.798 Base-Backbone interact. energy: 1.527 local terms energy: -71.061318 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -5.698 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: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -115.786118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.786118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.786118 (E_RNA) where: Base-Base interactions energy: -42.429 where: short stacking energy: -38.880 Base-Backbone interact. energy: -0.246 local terms energy: -73.111404 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -112.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.449398 (E_RNA) where: Base-Base interactions energy: -39.844 where: short stacking energy: -31.096 Base-Backbone interact. energy: 0.448 local terms energy: -73.053665 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -399.630661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.630661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.630661 (E_RNA) where: Base-Base interactions energy: -265.428 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.042 local terms energy: -134.160428 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -38.986 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: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -380.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.244647 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -121.465 Base-Backbone interact. energy: -0.008 local terms energy: -114.228214 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.337 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: 180 Temperature: 1.000000 Total energy: -380.685968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.685968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685968 (E_RNA) where: Base-Base interactions energy: -254.940 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.129 local terms energy: -125.617876 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -374.114627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.114627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.114627 (E_RNA) where: Base-Base interactions energy: -261.571 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.908 local terms energy: -111.635563 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -363.387978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.387978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.387978 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -113.159 Base-Backbone interact. energy: -0.024 local terms energy: -113.856976 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -17.634 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -353.662806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.662806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.662806 (E_RNA) where: Base-Base interactions energy: -242.400 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.625 local terms energy: -110.637500 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -35.722 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -304.449265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.449265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.449265 (E_RNA) where: Base-Base interactions energy: -200.001 where: short stacking energy: -78.102 Base-Backbone interact. energy: -0.800 local terms energy: -103.648397 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -168.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.265681 (E_RNA) where: Base-Base interactions energy: -103.409 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.158 local terms energy: -64.698939 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -6.619 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -106.650297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.650297 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -35.911 Base-Backbone interact. energy: -0.149 local terms energy: -68.462533 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: 0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -108.471833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.471833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.471833 (E_RNA) where: Base-Base interactions energy: -33.636 where: short stacking energy: -31.505 Base-Backbone interact. energy: -1.289 local terms energy: -73.546306 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -18.665 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: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -396.916947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.916947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.916947 (E_RNA) where: Base-Base interactions energy: -269.716 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.706 local terms energy: -126.495410 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -383.453200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.453200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.453200 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.840 local terms energy: -124.562106 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -380.466936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.466936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.466936 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -116.877 Base-Backbone interact. energy: -0.161 local terms energy: -122.733052 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -18.638 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: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -362.895312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.895312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.895312 (E_RNA) where: Base-Base interactions energy: -251.034 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.022 local terms energy: -111.839238 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -364.870304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.870304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.870304 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -108.556 Base-Backbone interact. energy: 5.869 local terms energy: -117.236545 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -261.424781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.424781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.424781 (E_RNA) where: Base-Base interactions energy: -179.545 where: short stacking energy: -69.499 Base-Backbone interact. energy: 0.178 local terms energy: -82.057353 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -10.397 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -350.217366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.217366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.217366 (E_RNA) where: Base-Base interactions energy: -234.715 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.075 local terms energy: -115.427314 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -31.358 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: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -187.711488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.711488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.711488 (E_RNA) where: Base-Base interactions energy: -105.461 where: short stacking energy: -51.316 Base-Backbone interact. energy: 0.148 local terms energy: -82.398499 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -112.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.464630 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -36.294 Base-Backbone interact. energy: 0.128 local terms energy: -71.965731 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -116.665466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.665466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.665466 (E_RNA) where: Base-Base interactions energy: -36.654 where: short stacking energy: -32.094 Base-Backbone interact. energy: 0.443 local terms energy: -80.454442 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -391.025201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025201 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -117.431 Base-Backbone interact. energy: -0.077 local terms energy: -128.423639 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -18.165 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -388.082830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.082830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.082830 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -111.672 Base-Backbone interact. energy: -0.005 local terms energy: -122.663460 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -382.669813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.669813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.669813 (E_RNA) where: Base-Base interactions energy: -260.572 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.346 local terms energy: -121.751532 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -374.101841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.101841 (E_RNA) where: Base-Base interactions energy: -256.834 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.271 local terms energy: -116.997386 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -357.540609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.540609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.540609 (E_RNA) where: Base-Base interactions energy: -248.998 where: short stacking energy: -109.893 Base-Backbone interact. energy: -0.435 local terms energy: -108.108354 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -277.397820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.397820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.397820 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -64.449 Base-Backbone interact. energy: -0.666 local terms energy: -89.705349 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -351.597890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.597890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.597890 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -94.391 Base-Backbone interact. energy: -0.079 local terms energy: -113.056703 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -178.532418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.532418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.532418 (E_RNA) where: Base-Base interactions energy: -110.940 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.550 local terms energy: -67.042679 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.226 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: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -118.637938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.637938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.637938 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -33.936 Base-Backbone interact. energy: 1.864 local terms energy: -74.715616 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -104.453135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.453135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.453135 (E_RNA) where: Base-Base interactions energy: -35.810 where: short stacking energy: -30.322 Base-Backbone interact. energy: 0.714 local terms energy: -69.357457 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -394.564201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.564201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.564201 (E_RNA) where: Base-Base interactions energy: -269.178 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.279 local terms energy: -125.106686 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -387.567658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.567658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.567658 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.787 local terms energy: -118.898627 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -368.933639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.933639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.933639 (E_RNA) where: Base-Base interactions energy: -251.064 where: short stacking energy: -113.879 Base-Backbone interact. energy: -2.329 local terms energy: -115.540079 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -386.502291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.502291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.502291 (E_RNA) where: Base-Base interactions energy: -262.677 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.101 local terms energy: -123.723722 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -362.237537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.237537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.237537 (E_RNA) where: Base-Base interactions energy: -244.051 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.646 local terms energy: -117.540968 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -16.988 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -356.052709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.052709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.052709 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -105.767 Base-Backbone interact. energy: -0.265 local terms energy: -108.824679 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -258.264621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.264621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.264621 (E_RNA) where: Base-Base interactions energy: -170.914 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.061 local terms energy: -87.289704 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -20.437 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: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -177.457826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.457826 (E_RNA) where: Base-Base interactions energy: -107.987 where: short stacking energy: -49.613 Base-Backbone interact. energy: -0.502 local terms energy: -68.968839 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -113.404330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.404330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.404330 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.073 local terms energy: -72.454524 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -101.673998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.673998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.673998 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.432 local terms energy: -63.877156 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -9.535 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -408.617252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.617252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.617252 (E_RNA) where: Base-Base interactions energy: -272.551 where: short stacking energy: -129.657 Base-Backbone interact. energy: 0.541 local terms energy: -136.607031 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -393.982653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.982653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982653 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.490 local terms energy: -121.550078 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -370.420494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.420494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.420494 (E_RNA) where: Base-Base interactions energy: -258.229 where: short stacking energy: -115.596 Base-Backbone interact. energy: -0.648 local terms energy: -111.543630 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -364.971622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.971622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.971622 (E_RNA) where: Base-Base interactions energy: -246.861 where: short stacking energy: -116.508 Base-Backbone interact. energy: -2.099 local terms energy: -116.012177 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.280 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: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -349.660439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.660439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.660439 (E_RNA) where: Base-Base interactions energy: -243.867 where: short stacking energy: -113.291 Base-Backbone interact. energy: -0.404 local terms energy: -105.389525 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -356.365147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.365147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.365147 (E_RNA) where: Base-Base interactions energy: -243.289 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.013 local terms energy: -113.062995 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -32.505 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: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -278.667088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.667088 (E_RNA) where: Base-Base interactions energy: -168.627 where: short stacking energy: -72.442 Base-Backbone interact. energy: -1.841 local terms energy: -108.199184 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -21.974 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: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -226.334977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.334977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334977 (E_RNA) where: Base-Base interactions energy: -145.940 where: short stacking energy: -67.239 Base-Backbone interact. energy: -0.134 local terms energy: -80.261577 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -112.492506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.492506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.492506 (E_RNA) where: Base-Base interactions energy: -44.557 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.573 local terms energy: -67.362203 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -108.629448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.629448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.629448 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -27.166 Base-Backbone interact. energy: -1.290 local terms energy: -72.314357 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -404.115188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.115188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.115188 (E_RNA) where: Base-Base interactions energy: -278.266 where: short stacking energy: -123.700 Base-Backbone interact. energy: -0.470 local terms energy: -125.378637 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -389.335192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.335192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.335192 (E_RNA) where: Base-Base interactions energy: -261.545 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.633 local terms energy: -127.157202 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -380.401761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.401761 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.285 local terms energy: -119.901721 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -366.028254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.028254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028254 (E_RNA) where: Base-Base interactions energy: -250.052 where: short stacking energy: -113.076 Base-Backbone interact. energy: 0.636 local terms energy: -116.612156 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -364.132980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.132980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.132980 (E_RNA) where: Base-Base interactions energy: -244.181 where: short stacking energy: -115.947 Base-Backbone interact. energy: -0.304 local terms energy: -119.648627 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -354.314043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.314043 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.027 local terms energy: -107.726156 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -261.454788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.454788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.454788 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -63.789 Base-Backbone interact. energy: -0.006 local terms energy: -98.592655 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -19.280 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: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -253.383608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.383608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.383608 (E_RNA) where: Base-Base interactions energy: -162.824 where: short stacking energy: -71.786 Base-Backbone interact. energy: -1.134 local terms energy: -89.425558 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -16.589 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: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -125.358054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.358054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.358054 (E_RNA) where: Base-Base interactions energy: -47.133 where: short stacking energy: -42.028 Base-Backbone interact. energy: 0.075 local terms energy: -78.300014 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -100.985985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.985985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.985985 (E_RNA) where: Base-Base interactions energy: -40.363 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.218 local terms energy: -60.405135 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: 7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -390.290516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.290516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.290516 (E_RNA) where: Base-Base interactions energy: -257.979 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.004 local terms energy: -132.307359 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -389.958756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.958756 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -114.899 Base-Backbone interact. energy: -1.011 local terms energy: -126.357853 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.228 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -381.020727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.020727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.020727 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -116.808 Base-Backbone interact. energy: -0.095 local terms energy: -124.231570 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -380.278637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.278637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.278637 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -116.015 Base-Backbone interact. energy: -1.391 local terms energy: -121.624869 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -361.084411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.084411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.084411 (E_RNA) where: Base-Base interactions energy: -244.670 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.002 local terms energy: -116.412869 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -15.920 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: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -351.555834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.555834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.555834 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -99.995 Base-Backbone interact. energy: 0.973 local terms energy: -115.071645 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -266.049280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.049280 (E_RNA) where: Base-Base interactions energy: -178.380 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.120 local terms energy: -87.549191 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -18.348 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: 186 Temperature: 1.250000 Total energy: -233.128947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.128947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.128947 (E_RNA) where: Base-Base interactions energy: -137.055 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.377 local terms energy: -95.696086 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -15.373 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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -104.997040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.997040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.997040 (E_RNA) where: Base-Base interactions energy: -52.257 where: short stacking energy: -23.984 Base-Backbone interact. energy: -0.275 local terms energy: -52.464716 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: 1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -108.090910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.090910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.090910 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -33.621 Base-Backbone interact. energy: 7.140 local terms energy: -60.320691 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: 5.282 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -385.963879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.963879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.963879 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.239 local terms energy: -122.980555 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -399.661562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.661562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.661562 (E_RNA) where: Base-Base interactions energy: -270.335 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.002 local terms energy: -129.324791 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -379.413769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.413769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.413769 (E_RNA) where: Base-Base interactions energy: -260.343 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.515 local terms energy: -118.555181 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -371.526215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.526215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.526215 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -116.530 Base-Backbone interact. energy: -0.125 local terms energy: -112.794082 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -365.240407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240407 (E_RNA) where: Base-Base interactions energy: -254.805 where: short stacking energy: -110.251 Base-Backbone interact. energy: 0.501 local terms energy: -110.936544 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.938 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: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -366.288773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.288773 (E_RNA) where: Base-Base interactions energy: -250.922 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.112 local terms energy: -115.255654 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -207.184379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.184379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.184379 (E_RNA) where: Base-Base interactions energy: -127.583 where: short stacking energy: -56.581 Base-Backbone interact. energy: -1.012 local terms energy: -78.589507 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -8.925 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -263.444651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.444651 (E_RNA) where: Base-Base interactions energy: -164.325 where: short stacking energy: -71.564 Base-Backbone interact. energy: -1.514 local terms energy: -97.605876 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -120.136062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.136062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.136062 (E_RNA) where: Base-Base interactions energy: -50.968 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.469 local terms energy: -68.699595 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -11.057 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: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -117.727837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.727837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.727837 (E_RNA) where: Base-Base interactions energy: -54.990 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.360 local terms energy: -62.378423 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -395.439260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.439260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.439260 (E_RNA) where: Base-Base interactions energy: -281.570 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.662 local terms energy: -113.207238 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -382.445522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445522 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -114.028 Base-Backbone interact. energy: -0.001 local terms energy: -120.562522 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -36.578 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: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -383.760252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.760252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.760252 (E_RNA) where: Base-Base interactions energy: -262.405 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.003 local terms energy: -121.352139 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -366.180719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.180719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.180719 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -113.914 Base-Backbone interact. energy: -0.962 local terms energy: -110.463480 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -361.444017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.444017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.444017 (E_RNA) where: Base-Base interactions energy: -250.888 where: short stacking energy: -111.892 Base-Backbone interact. energy: -0.294 local terms energy: -110.262512 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -30.591 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -351.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.438664 (E_RNA) where: Base-Base interactions energy: -241.179 where: short stacking energy: -107.132 Base-Backbone interact. energy: 0.173 local terms energy: -110.433273 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -30.664 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -280.144377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.144377 (E_RNA) where: Base-Base interactions energy: -175.490 where: short stacking energy: -75.367 Base-Backbone interact. energy: -0.177 local terms energy: -104.476803 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -217.529681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.529681 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.156 local terms energy: -86.755949 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -113.823512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.823512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.823512 (E_RNA) where: Base-Base interactions energy: -43.590 where: short stacking energy: -34.069 Base-Backbone interact. energy: -0.291 local terms energy: -69.943198 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: 3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -117.784664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.784664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.784664 (E_RNA) where: Base-Base interactions energy: -52.828 where: short stacking energy: -49.145 Base-Backbone interact. energy: -0.502 local terms energy: -64.454279 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.086 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -388.274261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.274261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.274261 (E_RNA) where: Base-Base interactions energy: -265.875 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.010 local terms energy: -122.389217 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -388.317257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317257 (E_RNA) where: Base-Base interactions energy: -266.294 where: short stacking energy: -126.202 Base-Backbone interact. energy: -0.410 local terms energy: -121.613726 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -382.756365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.756365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.756365 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.252 local terms energy: -125.875906 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -376.933036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.933036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.933036 (E_RNA) where: Base-Base interactions energy: -254.785 where: short stacking energy: -120.704 Base-Backbone interact. energy: -1.234 local terms energy: -120.913730 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -360.857158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.857158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857158 (E_RNA) where: Base-Base interactions energy: -240.735 where: short stacking energy: -102.854 Base-Backbone interact. energy: -0.006 local terms energy: -120.116127 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -341.788486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.788486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.788486 (E_RNA) where: Base-Base interactions energy: -229.882 where: short stacking energy: -100.056 Base-Backbone interact. energy: -0.002 local terms energy: -111.904834 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -253.799716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.799716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.799716 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.176 local terms energy: -96.404440 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -124.401875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.401875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.401875 (E_RNA) where: Base-Base interactions energy: -49.885 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.001 local terms energy: -74.515570 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -4.852 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -214.868538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.868538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.868538 (E_RNA) where: Base-Base interactions energy: -120.417 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.699 local terms energy: -93.751786 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -12.346 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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -115.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.683505 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -27.914 Base-Backbone interact. energy: -1.677 local terms energy: -62.218071 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -11.775 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -393.430146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.430146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430146 (E_RNA) where: Base-Base interactions energy: -269.885 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.130 local terms energy: -123.414939 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -382.830302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.830302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830302 (E_RNA) where: Base-Base interactions energy: -260.934 where: short stacking energy: -116.997 Base-Backbone interact. energy: 0.204 local terms energy: -122.099849 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -16.874 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: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -377.793345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793345 (E_RNA) where: Base-Base interactions energy: -259.892 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.293 local terms energy: -117.608231 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -382.192706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.192706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.192706 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -116.335 Base-Backbone interact. energy: 0.138 local terms energy: -127.629145 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -24.252 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -357.682116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.682116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.682116 (E_RNA) where: Base-Base interactions energy: -246.189 where: short stacking energy: -103.062 Base-Backbone interact. energy: -0.213 local terms energy: -111.280176 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -353.804227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.804227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.804227 (E_RNA) where: Base-Base interactions energy: -235.434 where: short stacking energy: -105.847 Base-Backbone interact. energy: -0.282 local terms energy: -118.087883 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -245.622575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.622575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.622575 (E_RNA) where: Base-Base interactions energy: -150.264 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.268 local terms energy: -95.090812 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -122.222438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.222438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.222438 (E_RNA) where: Base-Base interactions energy: -55.394 where: short stacking energy: -46.575 Base-Backbone interact. energy: 0.390 local terms energy: -67.218551 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -4.070 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -197.527239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.527239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.527239 (E_RNA) where: Base-Base interactions energy: -117.456 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.438 local terms energy: -79.632687 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -5.854 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: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -100.343868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.343868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343868 (E_RNA) where: Base-Base interactions energy: -32.797 where: short stacking energy: -29.086 Base-Backbone interact. energy: 0.262 local terms energy: -67.808933 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -12.364 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -402.180942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.180942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.180942 (E_RNA) where: Base-Base interactions energy: -274.546 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.859 local terms energy: -126.775948 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -392.303827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.303827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.303827 (E_RNA) where: Base-Base interactions energy: -271.600 where: short stacking energy: -115.405 Base-Backbone interact. energy: 1.132 local terms energy: -121.836249 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.035 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -375.452182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.452182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.452182 (E_RNA) where: Base-Base interactions energy: -252.598 where: short stacking energy: -112.471 Base-Backbone interact. energy: -0.048 local terms energy: -122.806233 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -376.899390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.899390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.899390 (E_RNA) where: Base-Base interactions energy: -256.211 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.042 local terms energy: -120.646144 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -361.275021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.275021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.275021 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.042 local terms energy: -117.946466 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.142 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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -344.510007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.510007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.510007 (E_RNA) where: Base-Base interactions energy: -238.108 where: short stacking energy: -109.949 Base-Backbone interact. energy: -0.049 local terms energy: -106.353314 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -29.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -279.586012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.586012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.586012 (E_RNA) where: Base-Base interactions energy: -188.499 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.182 local terms energy: -90.904678 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -210.010972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.010972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010972 (E_RNA) where: Base-Base interactions energy: -138.888 where: short stacking energy: -60.207 Base-Backbone interact. energy: -0.755 local terms energy: -70.368339 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -118.634904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.634904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.634904 (E_RNA) where: Base-Base interactions energy: -41.624 where: short stacking energy: -36.553 Base-Backbone interact. energy: -0.187 local terms energy: -76.823769 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -99.767827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.767827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.767827 (E_RNA) where: Base-Base interactions energy: -30.789 where: short stacking energy: -22.467 Base-Backbone interact. energy: -0.685 local terms energy: -68.293480 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -13.679 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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -398.767992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767992 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.033 local terms energy: -132.367606 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -386.476965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476965 (E_RNA) where: Base-Base interactions energy: -265.090 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.099 local terms energy: -121.288146 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -377.239052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.239052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.239052 (E_RNA) where: Base-Base interactions energy: -254.939 where: short stacking energy: -110.835 Base-Backbone interact. energy: -0.282 local terms energy: -122.018718 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -36.021 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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -375.602541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.602541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.602541 (E_RNA) where: Base-Base interactions energy: -248.029 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.473 local terms energy: -127.100662 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -36.922 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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -370.785613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785613 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.264 local terms energy: -121.438157 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -358.595831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.595831 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -115.851 Base-Backbone interact. energy: -0.297 local terms energy: -112.526179 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.890 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -299.918533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.918533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.918533 (E_RNA) where: Base-Base interactions energy: -222.839 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.271 local terms energy: -76.808425 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -21.803 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -205.517197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.517197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.517197 (E_RNA) where: Base-Base interactions energy: -133.980 where: short stacking energy: -57.674 Base-Backbone interact. energy: -0.393 local terms energy: -71.144522 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -103.183350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.183350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.183350 (E_RNA) where: Base-Base interactions energy: -31.415 where: short stacking energy: -28.367 Base-Backbone interact. energy: 1.449 local terms energy: -73.217437 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 1.024 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: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -105.919605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.919605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.919605 (E_RNA) where: Base-Base interactions energy: -37.206 where: short stacking energy: -31.838 Base-Backbone interact. energy: -2.086 local terms energy: -66.627615 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -8.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -389.251090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.251090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.251090 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.592 local terms energy: -129.841346 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -38.524 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: 193 Temperature: 0.950000 Total energy: -384.395497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395497 (E_RNA) where: Base-Base interactions energy: -266.350 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.017 local terms energy: -118.028751 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -381.511545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511545 (E_RNA) where: Base-Base interactions energy: -272.113 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.246 local terms energy: -109.152747 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -371.386707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.386707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.386707 (E_RNA) where: Base-Base interactions energy: -256.712 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.776 local terms energy: -113.898994 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -34.120 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -335.094191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.094191 (E_RNA) where: Base-Base interactions energy: -230.464 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.568 local terms energy: -104.062254 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -331.271822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.271822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.271822 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.808 local terms energy: -111.567696 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -34.499 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: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -350.873932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.873932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.873932 (E_RNA) where: Base-Base interactions energy: -235.385 where: short stacking energy: -100.910 Base-Backbone interact. energy: -0.555 local terms energy: -114.933831 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -34.952 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -204.369001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.369001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.369001 (E_RNA) where: Base-Base interactions energy: -135.084 where: short stacking energy: -55.789 Base-Backbone interact. energy: -0.280 local terms energy: -69.004569 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -116.680905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.680905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.680905 (E_RNA) where: Base-Base interactions energy: -33.955 where: short stacking energy: -33.834 Base-Backbone interact. energy: -0.102 local terms energy: -82.623349 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -116.970750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.970750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.970750 (E_RNA) where: Base-Base interactions energy: -43.040 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.676 local terms energy: -73.255448 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -6.117 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -392.479754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.479754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.479754 (E_RNA) where: Base-Base interactions energy: -268.850 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.289 local terms energy: -123.340114 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -36.050 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.166033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.166033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.166033 (E_RNA) where: Base-Base interactions energy: -259.803 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.033 local terms energy: -131.330024 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -382.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.654067 (E_RNA) where: Base-Base interactions energy: -264.727 where: short stacking energy: -115.855 Base-Backbone interact. energy: -0.031 local terms energy: -117.896188 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -368.983335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.983335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.983335 (E_RNA) where: Base-Base interactions energy: -262.415 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.438 local terms energy: -106.130251 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -321.451892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.451892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.451892 (E_RNA) where: Base-Base interactions energy: -215.418 where: short stacking energy: -84.864 Base-Backbone interact. energy: -0.478 local terms energy: -105.556006 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -318.108787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.108787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.108787 (E_RNA) where: Base-Base interactions energy: -224.536 where: short stacking energy: -87.715 Base-Backbone interact. energy: -0.150 local terms energy: -93.422836 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -332.615269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.615269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.615269 (E_RNA) where: Base-Base interactions energy: -230.848 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.099 local terms energy: -101.668980 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -193.109295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.109295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.109295 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -50.798 Base-Backbone interact. energy: -1.004 local terms energy: -76.994564 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -8.487 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: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -119.288554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288554 (E_RNA) where: Base-Base interactions energy: -41.659 where: short stacking energy: -39.557 Base-Backbone interact. energy: 0.444 local terms energy: -78.073802 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -10.304 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.066634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.066634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.066634 (E_RNA) where: Base-Base interactions energy: -42.457 where: short stacking energy: -38.352 Base-Backbone interact. energy: -0.136 local terms energy: -70.474198 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -4.600 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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -400.811029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.811029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.811029 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -114.131 Base-Backbone interact. energy: -1.158 local terms energy: -134.530196 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -21.127 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: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -377.317537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.317537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.317537 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.314 local terms energy: -124.731277 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -15.964 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: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -392.206424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.206424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.206424 (E_RNA) where: Base-Base interactions energy: -270.222 where: short stacking energy: -124.486 Base-Backbone interact. energy: 0.154 local terms energy: -122.137947 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -372.517242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.517242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.517242 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -116.093 Base-Backbone interact. energy: -0.003 local terms energy: -119.306462 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -336.119465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.119465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.119465 (E_RNA) where: Base-Base interactions energy: -232.233 where: short stacking energy: -99.549 Base-Backbone interact. energy: 0.725 local terms energy: -104.611572 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -310.829378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.829378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.829378 (E_RNA) where: Base-Base interactions energy: -212.077 where: short stacking energy: -91.738 Base-Backbone interact. energy: -0.075 local terms energy: -98.677275 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -331.468573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.468573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.468573 (E_RNA) where: Base-Base interactions energy: -221.388 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.007 local terms energy: -110.074144 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -30.920 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: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -129.361413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.361413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.361413 (E_RNA) where: Base-Base interactions energy: -56.219 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.963 local terms energy: -72.180247 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -200.052735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.052735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.052735 (E_RNA) where: Base-Base interactions energy: -126.741 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.344 local terms energy: -72.968202 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -11.572 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: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -107.928194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.928194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.928194 (E_RNA) where: Base-Base interactions energy: -36.740 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.504 local terms energy: -70.683614 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -382.884840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.884840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.884840 (E_RNA) where: Base-Base interactions energy: -265.659 where: short stacking energy: -119.097 Base-Backbone interact. energy: 0.404 local terms energy: -117.629611 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -385.963552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.963552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.963552 (E_RNA) where: Base-Base interactions energy: -265.998 where: short stacking energy: -121.987 Base-Backbone interact. energy: -0.008 local terms energy: -119.957527 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.436 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -380.312666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312666 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -113.293 Base-Backbone interact. energy: 0.408 local terms energy: -121.015589 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -383.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.569949 (E_RNA) where: Base-Base interactions energy: -268.389 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.042 local terms energy: -115.139151 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -325.397316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.397316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.397316 (E_RNA) where: Base-Base interactions energy: -218.586 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.032 local terms energy: -106.779480 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -306.571439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.571439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.571439 (E_RNA) where: Base-Base interactions energy: -203.481 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.276 local terms energy: -102.814436 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -358.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560668 (E_RNA) where: Base-Base interactions energy: -243.931 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.405 local terms energy: -114.224485 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -117.076301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.076301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.076301 (E_RNA) where: Base-Base interactions energy: -50.474 where: short stacking energy: -31.807 Base-Backbone interact. energy: 0.026 local terms energy: -66.628044 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -12.905 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: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -195.685527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685527 (E_RNA) where: Base-Base interactions energy: -123.951 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.023 local terms energy: -71.711461 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -119.975518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.975518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.975518 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -41.999 Base-Backbone interact. energy: -0.099 local terms energy: -70.412528 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -5.160 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: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -388.898258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898258 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.354 local terms energy: -120.462665 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -379.914902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.914902 (E_RNA) where: Base-Base interactions energy: -257.338 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.491 local terms energy: -122.086067 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -378.870068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.870068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870068 (E_RNA) where: Base-Base interactions energy: -249.632 where: short stacking energy: -105.890 Base-Backbone interact. energy: -0.095 local terms energy: -129.142826 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -368.473647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.473647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.473647 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -118.518 Base-Backbone interact. energy: 0.739 local terms energy: -108.765620 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -316.129927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129927 (E_RNA) where: Base-Base interactions energy: -206.963 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.141 local terms energy: -109.025341 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -23.156 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -356.858074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.858074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.858074 (E_RNA) where: Base-Base interactions energy: -238.517 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.005 local terms energy: -118.336367 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -307.993041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.993041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.993041 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.298 local terms energy: -106.671643 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -215.973692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.973692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.973692 (E_RNA) where: Base-Base interactions energy: -129.405 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.558 local terms energy: -86.010165 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -10.551 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: 9, replica: 8 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -126.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.074930 (E_RNA) where: Base-Base interactions energy: -46.849 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.316 local terms energy: -78.910273 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -8.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -110.885337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.885337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.885337 (E_RNA) where: Base-Base interactions energy: -37.422 where: short stacking energy: -36.184 Base-Backbone interact. energy: 0.263 local terms energy: -73.726529 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -392.248281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.248281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.248281 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -123.203 Base-Backbone interact. energy: -0.014 local terms energy: -121.971620 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -392.923171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.923171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.923171 (E_RNA) where: Base-Base interactions energy: -268.286 where: short stacking energy: -118.015 Base-Backbone interact. energy: -1.374 local terms energy: -123.262520 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -383.131711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.131711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.131711 (E_RNA) where: Base-Base interactions energy: -253.014 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.554 local terms energy: -129.563662 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.297 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -364.023532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.023532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.023532 (E_RNA) where: Base-Base interactions energy: -249.044 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.032 local terms energy: -114.947091 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -14.812 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: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -363.376671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.376671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.376671 (E_RNA) where: Base-Base interactions energy: -242.525 where: short stacking energy: -113.424 Base-Backbone interact. energy: -0.005 local terms energy: -120.847363 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -33.958 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: 198 Temperature: 1.150000 Total energy: -306.270983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.270983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.270983 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -89.245 Base-Backbone interact. energy: -0.556 local terms energy: -98.369603 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -285.191649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.191649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.191649 (E_RNA) where: Base-Base interactions energy: -187.366 where: short stacking energy: -82.705 Base-Backbone interact. energy: -0.901 local terms energy: -96.924698 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -23.725 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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -268.432786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.432786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.432786 (E_RNA) where: Base-Base interactions energy: -178.392 where: short stacking energy: -76.594 Base-Backbone interact. energy: -0.557 local terms energy: -89.484367 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -17.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -115.983886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.983886 (E_RNA) where: Base-Base interactions energy: -57.714 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.839 local terms energy: -57.431142 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -1.062 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -117.091684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.091684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.091684 (E_RNA) where: Base-Base interactions energy: -46.694 where: short stacking energy: -38.814 Base-Backbone interact. energy: -0.278 local terms energy: -70.120163 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -9.935 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -386.965913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.965913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.965913 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.617 local terms energy: -124.218229 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -386.192197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192197 (E_RNA) where: Base-Base interactions energy: -258.290 where: short stacking energy: -109.676 Base-Backbone interact. energy: -1.154 local terms energy: -126.748427 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -384.168188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.168188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.168188 (E_RNA) where: Base-Base interactions energy: -260.302 where: short stacking energy: -121.627 Base-Backbone interact. energy: -1.972 local terms energy: -121.894483 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -360.397656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.397656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.397656 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.817 local terms energy: -107.712205 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -362.719918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.719918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.719918 (E_RNA) where: Base-Base interactions energy: -246.974 where: short stacking energy: -104.838 Base-Backbone interact. energy: -0.142 local terms energy: -115.603837 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -341.738429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.738429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.738429 (E_RNA) where: Base-Base interactions energy: -227.977 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.236 local terms energy: -113.526156 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -292.636589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.636589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.636589 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.634 local terms energy: -101.306816 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -22.731 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: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -277.728953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.728953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.728953 (E_RNA) where: Base-Base interactions energy: -183.974 where: short stacking energy: -76.687 Base-Backbone interact. energy: -0.258 local terms energy: -93.497161 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -114.052210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.052210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.052210 (E_RNA) where: Base-Base interactions energy: -45.529 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.171 local terms energy: -68.351838 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: 2.439 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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -116.339044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.339044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.339044 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.856 local terms energy: -69.765880 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -388.056805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056805 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -121.378 Base-Backbone interact. energy: -0.108 local terms energy: -124.376546 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -394.290225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.290225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.290225 (E_RNA) where: Base-Base interactions energy: -262.537 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.421 local terms energy: -131.332328 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -375.280413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.280413 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -116.407 Base-Backbone interact. energy: 0.347 local terms energy: -123.636546 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -37.760 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: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -372.474410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.474410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.474410 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.004 local terms energy: -114.726667 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -362.529200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.529200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.529200 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.124 local terms energy: -113.933754 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -339.948001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.948001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.948001 (E_RNA) where: Base-Base interactions energy: -236.039 where: short stacking energy: -101.855 Base-Backbone interact. energy: -0.670 local terms energy: -103.238880 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -284.602729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.602729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.602729 (E_RNA) where: Base-Base interactions energy: -181.671 where: short stacking energy: -79.000 Base-Backbone interact. energy: -0.159 local terms energy: -102.772062 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -19.603 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -275.384053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.384053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.384053 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -76.746 Base-Backbone interact. energy: -0.735 local terms energy: -94.849808 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -23.934 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: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -131.163127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.163127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.163127 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -51.099 Base-Backbone interact. energy: 3.347 local terms energy: -73.347120 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -5.035 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: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -110.640870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.640870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.640870 (E_RNA) where: Base-Base interactions energy: -36.358 where: short stacking energy: -23.089 Base-Backbone interact. energy: -0.465 local terms energy: -73.817376 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -383.923545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.923545 (E_RNA) where: Base-Base interactions energy: -256.063 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.613 local terms energy: -127.247881 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -392.668058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.668058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.668058 (E_RNA) where: Base-Base interactions energy: -266.474 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.306 local terms energy: -125.887572 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -373.669965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.669965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.669965 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.090 local terms energy: -124.320253 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -20.190 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -370.312907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.312907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.312907 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.149 local terms energy: -113.975331 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -32.336 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: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -357.386297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.386297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.386297 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.011 local terms energy: -111.932028 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -33.433 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -295.266483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.266483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.266483 (E_RNA) where: Base-Base interactions energy: -191.631 where: short stacking energy: -81.360 Base-Backbone interact. energy: -0.543 local terms energy: -103.092200 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -24.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -352.859879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.859879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.859879 (E_RNA) where: Base-Base interactions energy: -239.104 where: short stacking energy: -108.175 Base-Backbone interact. energy: 0.212 local terms energy: -113.967856 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -33.668 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -298.374170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.374170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.374170 (E_RNA) where: Base-Base interactions energy: -193.450 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.670 local terms energy: -104.253572 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -118.163990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.163990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.163990 (E_RNA) where: Base-Base interactions energy: -52.335 where: short stacking energy: -38.602 Base-Backbone interact. energy: -0.541 local terms energy: -65.288126 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -115.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.561055 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -35.128 Base-Backbone interact. energy: -0.392 local terms energy: -55.369462 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -390.310096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.310096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.310096 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.328 local terms energy: -129.815403 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -378.998733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.998733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.998733 (E_RNA) where: Base-Base interactions energy: -255.209 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.858 local terms energy: -122.931333 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -376.923045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.923045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.923045 (E_RNA) where: Base-Base interactions energy: -259.127 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.677 local terms energy: -117.118807 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.974 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: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -370.803050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.803050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.803050 (E_RNA) where: Base-Base interactions energy: -250.348 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.001 local terms energy: -120.453888 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -22.703 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: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -358.242932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.242932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.242932 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.080 local terms energy: -115.773058 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -291.090030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.090030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.090030 (E_RNA) where: Base-Base interactions energy: -196.778 where: short stacking energy: -83.293 Base-Backbone interact. energy: -0.198 local terms energy: -94.114078 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -19.691 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: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -340.168718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168718 (E_RNA) where: Base-Base interactions energy: -237.316 where: short stacking energy: -110.739 Base-Backbone interact. energy: -1.157 local terms energy: -101.695075 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -30.557 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -289.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.046435 (E_RNA) where: Base-Base interactions energy: -191.560 where: short stacking energy: -84.144 Base-Backbone interact. energy: -0.040 local terms energy: -97.446519 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -14.742 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -120.083557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.083557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.083557 (E_RNA) where: Base-Base interactions energy: -50.130 where: short stacking energy: -33.138 Base-Backbone interact. energy: 0.202 local terms energy: -70.155057 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: 0.988 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: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -104.777523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.777523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.777523 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -36.601 Base-Backbone interact. energy: -0.505 local terms energy: -65.279598 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -395.565447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.565447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.565447 (E_RNA) where: Base-Base interactions energy: -270.227 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.003 local terms energy: -125.335118 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -381.032072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.032072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.032072 (E_RNA) where: Base-Base interactions energy: -259.375 where: short stacking energy: -112.131 Base-Backbone interact. energy: -0.183 local terms energy: -121.474673 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.882 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -376.781722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.781722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.781722 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.305 local terms energy: -120.542373 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -19.633 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: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -372.159348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159348 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.168 local terms energy: -113.359233 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -353.796597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.796597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.796597 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.451 local terms energy: -116.861802 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -349.692374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.692374 (E_RNA) where: Base-Base interactions energy: -239.350 where: short stacking energy: -104.619 Base-Backbone interact. energy: -0.034 local terms energy: -110.307648 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -14.819 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -289.088056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.088056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088056 (E_RNA) where: Base-Base interactions energy: -196.925 where: short stacking energy: -80.907 Base-Backbone interact. energy: 0.218 local terms energy: -92.381189 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -234.476045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.476045 (E_RNA) where: Base-Base interactions energy: -146.883 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.464 local terms energy: -87.128770 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.724 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -106.270533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.270533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.270533 (E_RNA) where: Base-Base interactions energy: -46.043 where: short stacking energy: -39.317 Base-Backbone interact. energy: 0.373 local terms energy: -60.601179 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -105.420682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.420682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.420682 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -42.726 Base-Backbone interact. energy: -0.561 local terms energy: -59.674462 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: 0.887 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -388.817814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.817814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817814 (E_RNA) where: Base-Base interactions energy: -262.662 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.057 local terms energy: -126.098657 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -39.246 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: 204 Temperature: 0.950000 Total energy: -377.541546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.541546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.541546 (E_RNA) where: Base-Base interactions energy: -268.815 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.755 local terms energy: -107.970844 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -372.376315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.376315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.376315 (E_RNA) where: Base-Base interactions energy: -247.390 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.003 local terms energy: -124.983189 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -33.143 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -360.286875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.286875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.286875 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -106.970 Base-Backbone interact. energy: -0.182 local terms energy: -114.857977 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -354.447266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.447266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.447266 (E_RNA) where: Base-Base interactions energy: -241.954 where: short stacking energy: -110.349 Base-Backbone interact. energy: 0.374 local terms energy: -112.866949 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -354.003021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.003021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.003021 (E_RNA) where: Base-Base interactions energy: -250.406 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.003 local terms energy: -103.593868 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -32.054 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: 204 Temperature: 1.200000 Total energy: -269.848181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.848181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.848181 (E_RNA) where: Base-Base interactions energy: -171.975 where: short stacking energy: -74.963 Base-Backbone interact. energy: -1.204 local terms energy: -96.669391 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -277.454643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.454643 (E_RNA) where: Base-Base interactions energy: -186.845 where: short stacking energy: -77.268 Base-Backbone interact. energy: -0.606 local terms energy: -90.004105 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -109.792815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.792815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.792815 (E_RNA) where: Base-Base interactions energy: -41.404 where: short stacking energy: -25.344 Base-Backbone interact. energy: 1.458 local terms energy: -69.847396 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: 4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -119.793295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.793295 (E_RNA) where: Base-Base interactions energy: -39.219 where: short stacking energy: -38.881 Base-Backbone interact. energy: -0.130 local terms energy: -80.444184 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -385.508269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508269 (E_RNA) where: Base-Base interactions energy: -260.203 where: short stacking energy: -125.118 Base-Backbone interact. energy: -0.006 local terms energy: -125.299419 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -386.962530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962530 (E_RNA) where: Base-Base interactions energy: -268.655 where: short stacking energy: -120.777 Base-Backbone interact. energy: -0.629 local terms energy: -117.678697 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -33.596 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -370.375015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.375015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.375015 (E_RNA) where: Base-Base interactions energy: -251.267 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.011 local terms energy: -119.096773 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -32.606 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: 205 Temperature: 1.050000 Total energy: -367.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.145633 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.031 local terms energy: -113.306585 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -360.463396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.463396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.463396 (E_RNA) where: Base-Base interactions energy: -244.744 where: short stacking energy: -99.789 Base-Backbone interact. energy: -0.050 local terms energy: -115.668630 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -352.503711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.503711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.503711 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.720 local terms energy: -104.098620 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -269.665462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665462 (E_RNA) where: Base-Base interactions energy: -185.148 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.507 local terms energy: -84.011205 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -265.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.885968 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -69.274 Base-Backbone interact. energy: -0.657 local terms energy: -87.774707 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -119.398863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.398863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.398863 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -33.191 Base-Backbone interact. energy: -0.277 local terms energy: -70.760366 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -119.669909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.669909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.669909 (E_RNA) where: Base-Base interactions energy: -45.681 where: short stacking energy: -34.364 Base-Backbone interact. energy: 2.513 local terms energy: -76.501870 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -383.633562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.633562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.633562 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.140 local terms energy: -118.865822 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -387.931404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.931404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.931404 (E_RNA) where: Base-Base interactions energy: -262.139 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.009 local terms energy: -125.784175 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -363.864646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.864646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.864646 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -111.782 Base-Backbone interact. energy: -0.215 local terms energy: -115.623110 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -375.618404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.618404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.618404 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.001 local terms energy: -105.126700 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -360.980820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.980820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.980820 (E_RNA) where: Base-Base interactions energy: -257.092 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.405 local terms energy: -103.483122 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -346.994521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.994521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.994521 (E_RNA) where: Base-Base interactions energy: -237.753 where: short stacking energy: -103.142 Base-Backbone interact. energy: -0.251 local terms energy: -108.991054 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -274.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.835225 (E_RNA) where: Base-Base interactions energy: -169.448 where: short stacking energy: -67.712 Base-Backbone interact. energy: -0.093 local terms energy: -105.294218 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -251.328603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328603 (E_RNA) where: Base-Base interactions energy: -165.878 where: short stacking energy: -69.558 Base-Backbone interact. energy: -0.417 local terms energy: -85.033119 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -19.272 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: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -117.381786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.381786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381786 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -38.462 Base-Backbone interact. energy: -0.197 local terms energy: -77.414947 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -7.904 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: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -108.632760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.632760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.632760 (E_RNA) where: Base-Base interactions energy: -41.456 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.434 local terms energy: -66.742869 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -5.615 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -397.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.548319 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.018 local terms energy: -129.227489 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -379.872730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.872730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.872730 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.096 local terms energy: -120.113055 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -374.053791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.053791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.053791 (E_RNA) where: Base-Base interactions energy: -251.685 where: short stacking energy: -102.259 Base-Backbone interact. energy: -0.210 local terms energy: -122.158049 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -29.532 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: 207 Temperature: 1.050000 Total energy: -368.213008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.213008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.213008 (E_RNA) where: Base-Base interactions energy: -245.507 where: short stacking energy: -108.403 Base-Backbone interact. energy: -0.002 local terms energy: -122.704088 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -36.152 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -352.340633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.340633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.340633 (E_RNA) where: Base-Base interactions energy: -245.950 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.013 local terms energy: -106.377897 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -31.648 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -356.057380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.057380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.057380 (E_RNA) where: Base-Base interactions energy: -250.929 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.034 local terms energy: -105.094002 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -319.363077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.363077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.363077 (E_RNA) where: Base-Base interactions energy: -224.787 where: short stacking energy: -91.807 Base-Backbone interact. energy: -0.145 local terms energy: -94.430589 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -219.022219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.022219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.022219 (E_RNA) where: Base-Base interactions energy: -130.584 where: short stacking energy: -68.731 Base-Backbone interact. energy: -0.350 local terms energy: -88.087376 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -115.484947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.484947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.484947 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -43.436 Base-Backbone interact. energy: 1.174 local terms energy: -72.224809 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -2.731 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: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -129.620454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.620454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.620454 (E_RNA) where: Base-Base interactions energy: -62.315 where: short stacking energy: -56.030 Base-Backbone interact. energy: -0.110 local terms energy: -67.195462 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -393.013211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013211 (E_RNA) where: Base-Base interactions energy: -272.750 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.010 local terms energy: -120.253306 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -392.504351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.504351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504351 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.302 local terms energy: -129.829091 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -376.341414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.341414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.341414 (E_RNA) where: Base-Base interactions energy: -256.477 where: short stacking energy: -116.221 Base-Backbone interact. energy: -0.008 local terms energy: -119.856485 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -366.412707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.412707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.412707 (E_RNA) where: Base-Base interactions energy: -246.873 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.027 local terms energy: -119.512711 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -364.866990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.866990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.866990 (E_RNA) where: Base-Base interactions energy: -246.110 where: short stacking energy: -112.968 Base-Backbone interact. energy: -1.149 local terms energy: -117.608000 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -348.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.409410 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -108.851 Base-Backbone interact. energy: -0.040 local terms energy: -103.841425 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -300.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.668085 (E_RNA) where: Base-Base interactions energy: -214.882 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.177 local terms energy: -85.609440 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -21.614 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -205.875218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.875218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.875218 (E_RNA) where: Base-Base interactions energy: -123.169 where: short stacking energy: -57.696 Base-Backbone interact. energy: -0.327 local terms energy: -82.378981 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -12.858 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -111.249196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.249196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.249196 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -31.202 Base-Backbone interact. energy: -0.531 local terms energy: -75.225571 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -16.548 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -103.734615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.734615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.734615 (E_RNA) where: Base-Base interactions energy: -32.217 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.369 local terms energy: -71.148869 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -6.815 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -385.807115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.807115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.807115 (E_RNA) where: Base-Base interactions energy: -256.442 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.621 local terms energy: -128.744188 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -384.661294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.661294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.661294 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.631 local terms energy: -124.737474 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -376.591628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.591628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.591628 (E_RNA) where: Base-Base interactions energy: -256.855 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.281 local terms energy: -119.455278 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -14.070 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -363.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000178 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -100.965 Base-Backbone interact. energy: -0.655 local terms energy: -119.670000 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -31.192 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: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -361.704700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.704700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.704700 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -112.236 Base-Backbone interact. energy: 0.322 local terms energy: -113.211419 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -354.593057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.593057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.593057 (E_RNA) where: Base-Base interactions energy: -243.875 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.541 local terms energy: -110.177484 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -300.344393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.344393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.344393 (E_RNA) where: Base-Base interactions energy: -194.049 where: short stacking energy: -86.708 Base-Backbone interact. energy: -0.013 local terms energy: -106.283084 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -30.550 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: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -206.875769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.875769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.875769 (E_RNA) where: Base-Base interactions energy: -123.254 where: short stacking energy: -60.349 Base-Backbone interact. energy: 0.683 local terms energy: -84.304651 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -11.198 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -108.290808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.290808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290808 (E_RNA) where: Base-Base interactions energy: -46.827 where: short stacking energy: -42.266 Base-Backbone interact. energy: 0.072 local terms energy: -61.535998 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -7.590 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -99.787002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.787002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.787002 (E_RNA) where: Base-Base interactions energy: -38.026 where: short stacking energy: -34.878 Base-Backbone interact. energy: -0.311 local terms energy: -61.450785 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: 2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -398.640511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.640511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.640511 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.006 local terms energy: -130.376854 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.637 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -380.327961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.327961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.327961 (E_RNA) where: Base-Base interactions energy: -259.752 where: short stacking energy: -108.263 Base-Backbone interact. energy: -0.109 local terms energy: -120.467490 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -34.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -382.819051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.819051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.819051 (E_RNA) where: Base-Base interactions energy: -252.690 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.088 local terms energy: -130.041048 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -35.858 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -379.968615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.968615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.968615 (E_RNA) where: Base-Base interactions energy: -257.746 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.099 local terms energy: -122.124147 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -370.814251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.814251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.814251 (E_RNA) where: Base-Base interactions energy: -255.200 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.003 local terms energy: -115.611744 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -361.409763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.409763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.409763 (E_RNA) where: Base-Base interactions energy: -244.866 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.155 local terms energy: -116.389219 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -17.249 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -294.898487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.898487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.898487 (E_RNA) where: Base-Base interactions energy: -197.073 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.387 local terms energy: -97.437681 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -205.368758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.368758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.368758 (E_RNA) where: Base-Base interactions energy: -127.188 where: short stacking energy: -52.170 Base-Backbone interact. energy: 1.295 local terms energy: -79.475834 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -118.432645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.432645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.432645 (E_RNA) where: Base-Base interactions energy: -54.464 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.143 local terms energy: -63.825539 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -106.832205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.832205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.832205 (E_RNA) where: Base-Base interactions energy: -32.150 where: short stacking energy: -32.150 Base-Backbone interact. energy: 0.665 local terms energy: -75.346783 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -394.070441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.070441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070441 (E_RNA) where: Base-Base interactions energy: -268.057 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.919 local terms energy: -125.094132 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -35.748 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: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -382.940832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.940832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.940832 (E_RNA) where: Base-Base interactions energy: -259.700 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.165 local terms energy: -123.076196 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -370.206025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.206025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.206025 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -105.614 Base-Backbone interact. energy: -0.131 local terms energy: -115.996994 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -382.751306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.751306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.751306 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -121.462 Base-Backbone interact. energy: -1.741 local terms energy: -123.885283 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -361.076419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.076419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.076419 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.399 local terms energy: -114.747209 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -356.797148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.797148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.797148 (E_RNA) where: Base-Base interactions energy: -244.054 where: short stacking energy: -107.735 Base-Backbone interact. energy: -0.759 local terms energy: -111.983879 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -265.251181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.251181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.251181 (E_RNA) where: Base-Base interactions energy: -186.320 where: short stacking energy: -78.443 Base-Backbone interact. energy: 0.659 local terms energy: -79.589825 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -202.432706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.432706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.432706 (E_RNA) where: Base-Base interactions energy: -124.983 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.398 local terms energy: -77.051119 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -103.168327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.168327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.168327 (E_RNA) where: Base-Base interactions energy: -35.650 where: short stacking energy: -29.544 Base-Backbone interact. energy: 1.231 local terms energy: -68.749133 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -14.343 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: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -116.440116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.440116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.440116 (E_RNA) where: Base-Base interactions energy: -44.281 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.194 local terms energy: -71.965352 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -398.634288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634288 (E_RNA) where: Base-Base interactions energy: -267.499 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.021 local terms energy: -131.114177 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.561 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -388.901259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.901259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.901259 (E_RNA) where: Base-Base interactions energy: -267.949 where: short stacking energy: -117.240 Base-Backbone interact. energy: -0.002 local terms energy: -120.949766 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -380.372245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.372245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.372245 (E_RNA) where: Base-Base interactions energy: -260.418 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.089 local terms energy: -119.865524 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -34.979 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: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -371.061995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.061995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.061995 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -108.763 Base-Backbone interact. energy: -0.502 local terms energy: -123.140222 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.118 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: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -367.904300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.904300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.904300 (E_RNA) where: Base-Base interactions energy: -248.904 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.246 local terms energy: -118.753847 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -333.639049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.639049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.639049 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -95.177 Base-Backbone interact. energy: -0.085 local terms energy: -111.408715 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -288.218531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.218531 (E_RNA) where: Base-Base interactions energy: -199.992 where: short stacking energy: -77.239 Base-Backbone interact. energy: -0.171 local terms energy: -88.055878 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -201.318924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.318924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.318924 (E_RNA) where: Base-Base interactions energy: -122.500 where: short stacking energy: -62.035 Base-Backbone interact. energy: -0.467 local terms energy: -78.352129 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -115.909162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.909162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.909162 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -38.950 Base-Backbone interact. energy: -0.267 local terms energy: -71.714177 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -4.029 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: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -109.984165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.984165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.984165 (E_RNA) where: Base-Base interactions energy: -37.163 where: short stacking energy: -29.476 Base-Backbone interact. energy: -1.930 local terms energy: -70.891465 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -3.762 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: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -401.207009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.207009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.207009 (E_RNA) where: Base-Base interactions energy: -270.738 where: short stacking energy: -126.473 Base-Backbone interact. energy: -0.029 local terms energy: -130.440212 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -384.748783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.748783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.748783 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -118.596 Base-Backbone interact. energy: -0.157 local terms energy: -124.468175 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -20.060 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -378.140504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.140504 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -112.537 Base-Backbone interact. energy: -1.101 local terms energy: -121.894474 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -364.739145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.739145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739145 (E_RNA) where: Base-Base interactions energy: -250.245 where: short stacking energy: -117.113 Base-Backbone interact. energy: -0.589 local terms energy: -113.905403 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -361.019735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.019735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.019735 (E_RNA) where: Base-Base interactions energy: -248.434 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.513 local terms energy: -112.072593 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -293.911455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.911455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.911455 (E_RNA) where: Base-Base interactions energy: -190.724 where: short stacking energy: -91.988 Base-Backbone interact. energy: -0.031 local terms energy: -103.156472 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -296.620978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.620978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.620978 (E_RNA) where: Base-Base interactions energy: -202.567 where: short stacking energy: -78.625 Base-Backbone interact. energy: -0.042 local terms energy: -94.011220 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -20.898 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -114.376739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.376739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.376739 (E_RNA) where: Base-Base interactions energy: -41.688 where: short stacking energy: -41.688 Base-Backbone interact. energy: -0.066 local terms energy: -72.622861 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -166.535071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.535071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.535071 (E_RNA) where: Base-Base interactions energy: -92.956 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.333 local terms energy: -73.246036 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -113.321449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.321449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.321449 (E_RNA) where: Base-Base interactions energy: -39.824 where: short stacking energy: -37.747 Base-Backbone interact. energy: -0.152 local terms energy: -73.345562 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -394.848476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.848476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848476 (E_RNA) where: Base-Base interactions energy: -266.695 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.650 local terms energy: -127.503469 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -387.071444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.071444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.071444 (E_RNA) where: Base-Base interactions energy: -253.672 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.600 local terms energy: -132.799635 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -374.286300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.286300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.286300 (E_RNA) where: Base-Base interactions energy: -259.256 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.395 local terms energy: -114.635282 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -365.729176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.729176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.729176 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.384 local terms energy: -112.963364 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -362.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.486408 (E_RNA) where: Base-Base interactions energy: -247.634 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.544 local terms energy: -114.307960 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -277.542633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.542633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.542633 (E_RNA) where: Base-Base interactions energy: -182.557 where: short stacking energy: -82.938 Base-Backbone interact. energy: -0.472 local terms energy: -94.513790 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -17.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -301.532111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.532111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.532111 (E_RNA) where: Base-Base interactions energy: -203.976 where: short stacking energy: -91.562 Base-Backbone interact. energy: -0.093 local terms energy: -97.462866 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -120.175220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175220 (E_RNA) where: Base-Base interactions energy: -38.235 where: short stacking energy: -38.235 Base-Backbone interact. energy: -0.030 local terms energy: -81.909771 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -113.572568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.572568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.572568 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.269 local terms energy: -62.129713 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -109.857406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.857406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.857406 (E_RNA) where: Base-Base interactions energy: -36.866 where: short stacking energy: -36.866 Base-Backbone interact. energy: -0.579 local terms energy: -72.412867 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.813 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: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -405.215254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.215254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.215254 (E_RNA) where: Base-Base interactions energy: -281.256 where: short stacking energy: -130.576 Base-Backbone interact. energy: -0.042 local terms energy: -123.917290 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.367 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: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -380.424595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.424595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.424595 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -112.992 Base-Backbone interact. energy: -0.152 local terms energy: -118.873064 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -12.908 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: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -380.655587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655587 (E_RNA) where: Base-Base interactions energy: -252.806 where: short stacking energy: -115.989 Base-Backbone interact. energy: -2.328 local terms energy: -125.522415 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.949 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -375.556270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.556270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.556270 (E_RNA) where: Base-Base interactions energy: -260.044 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.309 local terms energy: -115.203303 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -14.888 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -363.092334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.092334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.092334 (E_RNA) where: Base-Base interactions energy: -246.866 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.266 local terms energy: -115.960032 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -321.814278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.814278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.814278 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -98.081 Base-Backbone interact. energy: -0.541 local terms energy: -116.954928 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -272.753139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753139 (E_RNA) where: Base-Base interactions energy: -169.920 where: short stacking energy: -75.363 Base-Backbone interact. energy: -0.199 local terms energy: -102.634411 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -19.790 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: 215 Temperature: 1.250000 Total energy: -129.463130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.463130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.463130 (E_RNA) where: Base-Base interactions energy: -51.812 where: short stacking energy: -35.551 Base-Backbone interact. energy: 0.220 local terms energy: -77.871462 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -122.557034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.557034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.557034 (E_RNA) where: Base-Base interactions energy: -53.645 where: short stacking energy: -44.137 Base-Backbone interact. energy: 4.551 local terms energy: -73.462725 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -2.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -97.624985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.624985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.624985 (E_RNA) where: Base-Base interactions energy: -36.331 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.154 local terms energy: -61.139792 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: 6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -394.483426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.483426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.483426 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.218 local terms energy: -121.919655 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.625 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -379.672324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.672324 (E_RNA) where: Base-Base interactions energy: -265.186 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.030 local terms energy: -114.456261 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -36.239 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: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -367.389993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.389993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.389993 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -103.273 Base-Backbone interact. energy: -0.742 local terms energy: -121.370485 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -378.726008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.726008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.726008 (E_RNA) where: Base-Base interactions energy: -258.151 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.104 local terms energy: -120.471028 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -14.606 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -369.013337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.013337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.013337 (E_RNA) where: Base-Base interactions energy: -251.289 where: short stacking energy: -111.161 Base-Backbone interact. energy: 1.467 local terms energy: -119.191352 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -31.927 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: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -320.384252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.384252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.384252 (E_RNA) where: Base-Base interactions energy: -210.183 where: short stacking energy: -94.632 Base-Backbone interact. energy: -0.001 local terms energy: -110.200837 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -276.499687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.499687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.499687 (E_RNA) where: Base-Base interactions energy: -168.343 where: short stacking energy: -70.379 Base-Backbone interact. energy: -0.490 local terms energy: -107.667236 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -21.744 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -128.275027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.275027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.275027 (E_RNA) where: Base-Base interactions energy: -43.316 where: short stacking energy: -34.894 Base-Backbone interact. energy: -0.313 local terms energy: -84.645731 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -112.205399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.205399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205399 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -37.806 Base-Backbone interact. energy: 0.750 local terms energy: -69.447598 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.212 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -96.749176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.749176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.749176 (E_RNA) where: Base-Base interactions energy: -26.011 where: short stacking energy: -18.050 Base-Backbone interact. energy: -0.562 local terms energy: -70.176692 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: 5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -400.150185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.150185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.150185 (E_RNA) where: Base-Base interactions energy: -269.114 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.002 local terms energy: -131.034739 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -392.389944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.389944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.389944 (E_RNA) where: Base-Base interactions energy: -265.246 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.119 local terms energy: -127.025456 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -18.030 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -372.735670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.735670 (E_RNA) where: Base-Base interactions energy: -253.162 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.030 local terms energy: -119.543793 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -376.518416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.518416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.518416 (E_RNA) where: Base-Base interactions energy: -260.714 where: short stacking energy: -121.902 Base-Backbone interact. energy: -0.052 local terms energy: -115.752347 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -362.799233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.799233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.799233 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -109.414 Base-Backbone interact. energy: -0.004 local terms energy: -116.155862 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -306.775033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.775033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.775033 (E_RNA) where: Base-Base interactions energy: -205.855 where: short stacking energy: -91.343 Base-Backbone interact. energy: -0.326 local terms energy: -100.594236 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -292.073729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.073729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.073729 (E_RNA) where: Base-Base interactions energy: -191.696 where: short stacking energy: -83.427 Base-Backbone interact. energy: 0.156 local terms energy: -100.533720 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -124.569696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.569696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.569696 (E_RNA) where: Base-Base interactions energy: -50.040 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.639 local terms energy: -73.890667 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -108.131474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.131474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.131474 (E_RNA) where: Base-Base interactions energy: -38.580 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.172 local terms energy: -69.379269 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: 5.237 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -125.541304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.541304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.541304 (E_RNA) where: Base-Base interactions energy: -51.742 where: short stacking energy: -51.742 Base-Backbone interact. energy: -0.135 local terms energy: -73.664469 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -389.234193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.234193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.234193 (E_RNA) where: Base-Base interactions energy: -265.754 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.061 local terms energy: -123.419212 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -389.299442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299442 (E_RNA) where: Base-Base interactions energy: -263.441 where: short stacking energy: -119.940 Base-Backbone interact. energy: 0.695 local terms energy: -126.553803 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -19.989 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: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -375.989186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.989186 (E_RNA) where: Base-Base interactions energy: -254.699 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.734 local terms energy: -120.555753 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -373.927072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.927072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.927072 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.016 local terms energy: -121.976745 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -359.049236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.049236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.049236 (E_RNA) where: Base-Base interactions energy: -243.601 where: short stacking energy: -100.245 Base-Backbone interact. energy: -0.234 local terms energy: -115.214652 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -321.735670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.735670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.735670 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -93.030 Base-Backbone interact. energy: -0.048 local terms energy: -104.360651 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -26.669 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -284.917074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.917074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.917074 (E_RNA) where: Base-Base interactions energy: -184.312 where: short stacking energy: -82.087 Base-Backbone interact. energy: -1.309 local terms energy: -99.296101 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -13.518 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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -113.475691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.475691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.475691 (E_RNA) where: Base-Base interactions energy: -44.659 where: short stacking energy: -33.410 Base-Backbone interact. energy: -1.054 local terms energy: -67.762662 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -106.653362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.653362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.653362 (E_RNA) where: Base-Base interactions energy: -40.134 where: short stacking energy: -33.595 Base-Backbone interact. energy: -0.396 local terms energy: -66.122862 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -106.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.379017 (E_RNA) where: Base-Base interactions energy: -32.021 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.364 local terms energy: -73.993112 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -390.381458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.381458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.381458 (E_RNA) where: Base-Base interactions energy: -270.895 where: short stacking energy: -122.139 Base-Backbone interact. energy: -0.002 local terms energy: -119.484357 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -386.775029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.775029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.775029 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.001 local terms energy: -124.743644 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -377.358921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.358921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.358921 (E_RNA) where: Base-Base interactions energy: -249.900 where: short stacking energy: -115.648 Base-Backbone interact. energy: -1.566 local terms energy: -125.892732 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -36.554 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: 219 Temperature: 1.050000 Total energy: -379.042971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.042971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.042971 (E_RNA) where: Base-Base interactions energy: -256.274 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.283 local terms energy: -122.486152 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -28.571 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: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -357.480067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.480067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.480067 (E_RNA) where: Base-Base interactions energy: -240.987 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.826 local terms energy: -115.667058 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -327.209832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.209832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.209832 (E_RNA) where: Base-Base interactions energy: -215.370 where: short stacking energy: -95.795 Base-Backbone interact. energy: -0.641 local terms energy: -111.199083 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.296 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -303.860752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.860752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.860752 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -76.717 Base-Backbone interact. energy: -1.215 local terms energy: -98.238023 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.540 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -119.662853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.662853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.662853 (E_RNA) where: Base-Base interactions energy: -48.297 where: short stacking energy: -47.851 Base-Backbone interact. energy: -0.459 local terms energy: -70.907091 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -118.995299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.995299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.995299 (E_RNA) where: Base-Base interactions energy: -49.788 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.665 local terms energy: -68.541566 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -0.292 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -102.722420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.722420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.722420 (E_RNA) where: Base-Base interactions energy: -21.232 where: short stacking energy: -21.232 Base-Backbone interact. energy: -0.347 local terms energy: -81.144346 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -393.271638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.271638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.271638 (E_RNA) where: Base-Base interactions energy: -267.207 where: short stacking energy: -124.616 Base-Backbone interact. energy: 0.912 local terms energy: -126.976532 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -382.564014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.564014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.564014 (E_RNA) where: Base-Base interactions energy: -260.700 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.027 local terms energy: -121.837058 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -383.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.015393 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.797 local terms energy: -115.897964 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.753 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: 220 Temperature: 1.050000 Total energy: -371.922431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.922431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.922431 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -113.174 Base-Backbone interact. energy: -0.020 local terms energy: -120.123208 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.006 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -347.296201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.296201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.296201 (E_RNA) where: Base-Base interactions energy: -239.789 where: short stacking energy: -103.415 Base-Backbone interact. energy: -0.015 local terms energy: -107.492464 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -338.082909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.082909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.082909 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -103.152 Base-Backbone interact. energy: -1.352 local terms energy: -107.290028 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -302.983803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.983803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.983803 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -97.702 Base-Backbone interact. energy: -0.393 local terms energy: -94.582890 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -26.904 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: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -118.432554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.432554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.432554 (E_RNA) where: Base-Base interactions energy: -46.590 where: short stacking energy: -40.682 Base-Backbone interact. energy: -0.797 local terms energy: -71.044661 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -3.317 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: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -111.030684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.030684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.030684 (E_RNA) where: Base-Base interactions energy: -47.697 where: short stacking energy: -41.241 Base-Backbone interact. energy: -0.566 local terms energy: -62.767609 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -105.992851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.992851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.992851 (E_RNA) where: Base-Base interactions energy: -33.085 where: short stacking energy: -28.074 Base-Backbone interact. energy: -1.651 local terms energy: -71.256757 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -392.734572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.734572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734572 (E_RNA) where: Base-Base interactions energy: -265.867 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.592 local terms energy: -126.275685 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -17.679 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: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -378.484428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.484428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484428 (E_RNA) where: Base-Base interactions energy: -257.570 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.480 local terms energy: -120.434949 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -379.398087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.398087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.398087 (E_RNA) where: Base-Base interactions energy: -258.069 where: short stacking energy: -116.731 Base-Backbone interact. energy: -0.454 local terms energy: -120.875031 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -366.735464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.735464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.735464 (E_RNA) where: Base-Base interactions energy: -252.705 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.024 local terms energy: -114.007009 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -365.264561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.264561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.264561 (E_RNA) where: Base-Base interactions energy: -256.998 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.249 local terms energy: -108.017450 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -13.779 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -301.882475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.882475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.882475 (E_RNA) where: Base-Base interactions energy: -193.303 where: short stacking energy: -94.046 Base-Backbone interact. energy: -1.061 local terms energy: -107.518713 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -324.145801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.145801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.145801 (E_RNA) where: Base-Base interactions energy: -218.006 where: short stacking energy: -97.303 Base-Backbone interact. energy: 1.935 local terms energy: -108.074840 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -109.893318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.893318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.893318 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -34.648 Base-Backbone interact. energy: -0.392 local terms energy: -69.736629 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: 3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -112.598543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.598543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.598543 (E_RNA) where: Base-Base interactions energy: -43.377 where: short stacking energy: -37.570 Base-Backbone interact. energy: -0.111 local terms energy: -69.110586 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -112.022128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.022128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.022128 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.900 local terms energy: -70.226086 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -16.882 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: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -386.573963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573963 (E_RNA) where: Base-Base interactions energy: -257.241 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.909 local terms energy: -128.424110 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -384.147547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.147547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.147547 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.003 local terms energy: -125.143073 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -362.313067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.313067 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.001 local terms energy: -116.986188 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -377.514940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514940 (E_RNA) where: Base-Base interactions energy: -248.955 where: short stacking energy: -105.075 Base-Backbone interact. energy: 1.433 local terms energy: -129.993207 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -365.462734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462734 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -101.917 Base-Backbone interact. energy: -0.006 local terms energy: -118.352738 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -295.829134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.829134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.829134 (E_RNA) where: Base-Base interactions energy: -187.520 where: short stacking energy: -88.685 Base-Backbone interact. energy: -0.340 local terms energy: -107.968637 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -312.977337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.977337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.977337 (E_RNA) where: Base-Base interactions energy: -213.810 where: short stacking energy: -91.034 Base-Backbone interact. energy: -0.147 local terms energy: -99.020067 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -12.433 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: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -123.322464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.322464 (E_RNA) where: Base-Base interactions energy: -53.255 where: short stacking energy: -44.253 Base-Backbone interact. energy: -0.179 local terms energy: -69.888116 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -129.498861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.498861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.498861 (E_RNA) where: Base-Base interactions energy: -47.445 where: short stacking energy: -37.738 Base-Backbone interact. energy: -0.239 local terms energy: -81.814872 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -104.778957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.778957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.778957 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -32.959 Base-Backbone interact. energy: -0.164 local terms energy: -66.935658 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -397.067211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.067211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.067211 (E_RNA) where: Base-Base interactions energy: -267.237 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.039 local terms energy: -129.791707 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -371.643066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.643066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.643066 (E_RNA) where: Base-Base interactions energy: -256.301 where: short stacking energy: -101.564 Base-Backbone interact. energy: -0.251 local terms energy: -115.091321 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -384.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.804245 (E_RNA) where: Base-Base interactions energy: -256.104 where: short stacking energy: -119.613 Base-Backbone interact. energy: -2.595 local terms energy: -126.105262 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -360.143583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.143583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.143583 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -106.942 Base-Backbone interact. energy: -0.086 local terms energy: -110.367690 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -33.043 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: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -370.357305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.357305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.357305 (E_RNA) where: Base-Base interactions energy: -247.324 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.018 local terms energy: -123.015750 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -338.507190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.507190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.507190 (E_RNA) where: Base-Base interactions energy: -231.602 where: short stacking energy: -109.962 Base-Backbone interact. energy: -0.600 local terms energy: -106.304721 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -32.050 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: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -286.290059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.290059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.290059 (E_RNA) where: Base-Base interactions energy: -187.902 where: short stacking energy: -79.149 Base-Backbone interact. energy: -0.201 local terms energy: -98.186518 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -19.846 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -119.888869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.888869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.888869 (E_RNA) where: Base-Base interactions energy: -44.407 where: short stacking energy: -40.881 Base-Backbone interact. energy: -0.310 local terms energy: -75.171239 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -107.247186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.247186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.247186 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -45.743 Base-Backbone interact. energy: 0.014 local terms energy: -56.435539 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -100.684311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.684311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684311 (E_RNA) where: Base-Base interactions energy: -29.501 where: short stacking energy: -27.910 Base-Backbone interact. energy: 2.643 local terms energy: -73.826457 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -384.602840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.602840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.602840 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -114.630 Base-Backbone interact. energy: -0.007 local terms energy: -125.501951 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -390.080016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.080016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.080016 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.088 local terms energy: -124.303394 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -18.645 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -378.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.170975 (E_RNA) where: Base-Base interactions energy: -253.743 where: short stacking energy: -117.937 Base-Backbone interact. energy: -0.115 local terms energy: -124.312963 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -378.129788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.129788 (E_RNA) where: Base-Base interactions energy: -250.035 where: short stacking energy: -107.356 Base-Backbone interact. energy: 0.067 local terms energy: -128.161674 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -371.069997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.069997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.069997 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.342 local terms energy: -115.331524 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.155 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -344.428272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.428272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.428272 (E_RNA) where: Base-Base interactions energy: -229.800 where: short stacking energy: -103.145 Base-Backbone interact. energy: 0.560 local terms energy: -115.188501 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -291.907377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.907377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.907377 (E_RNA) where: Base-Base interactions energy: -185.246 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.294 local terms energy: -106.367469 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -125.474180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.474180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.474180 (E_RNA) where: Base-Base interactions energy: -53.980 where: short stacking energy: -43.309 Base-Backbone interact. energy: -0.170 local terms energy: -71.323776 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -10.766 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -123.006455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006455 (E_RNA) where: Base-Base interactions energy: -51.170 where: short stacking energy: -44.645 Base-Backbone interact. energy: -1.032 local terms energy: -70.804231 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -118.443915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.443915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.443915 (E_RNA) where: Base-Base interactions energy: -31.778 where: short stacking energy: -31.778 Base-Backbone interact. energy: -0.299 local terms energy: -86.366965 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -14.865 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -386.288735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.288735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.288735 (E_RNA) where: Base-Base interactions energy: -266.236 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.500 local terms energy: -119.552550 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -382.181563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.181563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.181563 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -122.917 Base-Backbone interact. energy: -0.025 local terms energy: -118.223008 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -18.791 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: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -369.871619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.871619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.871619 (E_RNA) where: Base-Base interactions energy: -250.969 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.005 local terms energy: -118.897942 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -360.696170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.696170 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -110.866 Base-Backbone interact. energy: -0.322 local terms energy: -108.999731 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -361.406361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406361 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.052 local terms energy: -120.417904 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -352.893241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.893241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.893241 (E_RNA) where: Base-Base interactions energy: -242.638 where: short stacking energy: -108.547 Base-Backbone interact. energy: -0.071 local terms energy: -110.184532 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -298.558021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.558021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.558021 (E_RNA) where: Base-Base interactions energy: -202.188 where: short stacking energy: -82.878 Base-Backbone interact. energy: -0.808 local terms energy: -95.561268 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -23.820 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: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -128.217870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.217870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.217870 (E_RNA) where: Base-Base interactions energy: -63.200 where: short stacking energy: -38.222 Base-Backbone interact. energy: -1.257 local terms energy: -63.761089 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -111.268833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.268833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.268833 (E_RNA) where: Base-Base interactions energy: -39.675 where: short stacking energy: -35.643 Base-Backbone interact. energy: 0.183 local terms energy: -71.777006 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -117.221179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.221179 (E_RNA) where: Base-Base interactions energy: -43.121 where: short stacking energy: -43.188 Base-Backbone interact. energy: 0.033 local terms energy: -74.133110 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -395.060347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.060347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.060347 (E_RNA) where: Base-Base interactions energy: -263.703 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.046 local terms energy: -131.311589 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -388.388855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.388855 (E_RNA) where: Base-Base interactions energy: -271.306 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.045 local terms energy: -117.037870 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -378.985507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.985507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985507 (E_RNA) where: Base-Base interactions energy: -254.860 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.038 local terms energy: -124.087177 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -18.708 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: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -372.028368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.028368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.028368 (E_RNA) where: Base-Base interactions energy: -253.765 where: short stacking energy: -111.502 Base-Backbone interact. energy: -0.723 local terms energy: -117.541061 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -13.212 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -374.996644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.996644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.996644 (E_RNA) where: Base-Base interactions energy: -257.062 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.009 local terms energy: -117.925079 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -15.736 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -354.006414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.006414 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -105.051 Base-Backbone interact. energy: -0.068 local terms energy: -111.220252 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -292.826013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.826013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.826013 (E_RNA) where: Base-Base interactions energy: -185.620 where: short stacking energy: -72.865 Base-Backbone interact. energy: -1.457 local terms energy: -105.749118 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -23.793 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -128.543621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.543621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.543621 (E_RNA) where: Base-Base interactions energy: -50.564 where: short stacking energy: -45.015 Base-Backbone interact. energy: -1.314 local terms energy: -76.666361 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.875 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -118.803259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.803259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.803259 (E_RNA) where: Base-Base interactions energy: -31.171 where: short stacking energy: -21.773 Base-Backbone interact. energy: 0.607 local terms energy: -88.239139 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -110.034399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.034399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034399 (E_RNA) where: Base-Base interactions energy: -43.423 where: short stacking energy: -35.211 Base-Backbone interact. energy: -0.434 local terms energy: -66.176891 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -9.487 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -395.513811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.513811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513811 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.006 local terms energy: -130.530106 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -21.076 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -385.912881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.912881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.912881 (E_RNA) where: Base-Base interactions energy: -268.661 where: short stacking energy: -120.187 Base-Backbone interact. energy: 0.027 local terms energy: -117.278659 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -379.021212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.021212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.021212 (E_RNA) where: Base-Base interactions energy: -256.411 where: short stacking energy: -112.793 Base-Backbone interact. energy: -1.549 local terms energy: -121.060780 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -364.851525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.851525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.851525 (E_RNA) where: Base-Base interactions energy: -244.078 where: short stacking energy: -102.421 Base-Backbone interact. energy: -0.001 local terms energy: -120.773089 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -370.144488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144488 (E_RNA) where: Base-Base interactions energy: -252.199 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.150 local terms energy: -117.795559 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -14.701 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -367.150522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.150522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.150522 (E_RNA) where: Base-Base interactions energy: -252.601 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.430 local terms energy: -114.119860 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -14.947 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -285.978065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.978065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.978065 (E_RNA) where: Base-Base interactions energy: -185.214 where: short stacking energy: -77.220 Base-Backbone interact. energy: -0.018 local terms energy: -100.746560 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -22.035 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: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -127.900156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.900156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.900156 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.430 local terms energy: -70.491052 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -7.743 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: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -137.289919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.289919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.289919 (E_RNA) where: Base-Base interactions energy: -63.180 where: short stacking energy: -54.196 Base-Backbone interact. energy: -0.179 local terms energy: -73.931468 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -103.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.545267 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -27.267 Base-Backbone interact. energy: -0.136 local terms energy: -66.826254 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -397.030346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.030346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.030346 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.044 local terms energy: -129.160999 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -391.451049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.451049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.451049 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.031 local terms energy: -121.022593 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -19.489 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -371.627205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.627205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.627205 (E_RNA) where: Base-Base interactions energy: -253.554 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.046 local terms energy: -118.027342 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -360.547267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.547267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.547267 (E_RNA) where: Base-Base interactions energy: -246.055 where: short stacking energy: -108.302 Base-Backbone interact. energy: -0.043 local terms energy: -114.448653 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -374.689965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.689965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.689965 (E_RNA) where: Base-Base interactions energy: -254.104 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.779 local terms energy: -119.807162 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -351.951100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.951100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.951100 (E_RNA) where: Base-Base interactions energy: -250.187 where: short stacking energy: -103.538 Base-Backbone interact. energy: -0.023 local terms energy: -101.741035 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -281.809993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.809993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.809993 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -79.011 Base-Backbone interact. energy: 0.067 local terms energy: -78.331336 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -138.742167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.742167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.742167 (E_RNA) where: Base-Base interactions energy: -75.168 where: short stacking energy: -34.529 Base-Backbone interact. energy: -0.796 local terms energy: -62.777618 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: 0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -114.692690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.692690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.692690 (E_RNA) where: Base-Base interactions energy: -48.688 where: short stacking energy: -36.789 Base-Backbone interact. energy: -0.295 local terms energy: -65.709864 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -121.566358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.566358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.566358 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -30.489 Base-Backbone interact. energy: 1.234 local terms energy: -72.738273 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -392.411615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.411615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.411615 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -123.168 Base-Backbone interact. energy: -0.626 local terms energy: -131.294810 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -387.993748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.993748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.993748 (E_RNA) where: Base-Base interactions energy: -267.711 where: short stacking energy: -118.401 Base-Backbone interact. energy: 0.107 local terms energy: -120.389149 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -367.320840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.320840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.320840 (E_RNA) where: Base-Base interactions energy: -251.253 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.039 local terms energy: -116.028772 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -34.654 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -371.545934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.545934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545934 (E_RNA) where: Base-Base interactions energy: -256.357 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.001 local terms energy: -115.188094 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -345.665856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.665856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.665856 (E_RNA) where: Base-Base interactions energy: -227.550 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.170 local terms energy: -117.946246 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -300.303071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.303071 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -90.209 Base-Backbone interact. energy: -0.516 local terms energy: -94.099914 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -315.183694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.183694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.183694 (E_RNA) where: Base-Base interactions energy: -213.628 where: short stacking energy: -89.991 Base-Backbone interact. energy: -0.136 local terms energy: -101.420054 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -115.994076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.994076 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -41.782 Base-Backbone interact. energy: 0.349 local terms energy: -71.371158 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -124.454179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454179 (E_RNA) where: Base-Base interactions energy: -60.814 where: short stacking energy: -27.353 Base-Backbone interact. energy: 0.048 local terms energy: -63.688524 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -3.127 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -110.992927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.992927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.992927 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -38.445 Base-Backbone interact. energy: 1.497 local terms energy: -65.556534 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -10.397 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -385.413994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413994 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -118.542 Base-Backbone interact. energy: 0.244 local terms energy: -123.882884 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -20.113 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -388.515771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.515771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.515771 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -116.672 Base-Backbone interact. energy: 0.020 local terms energy: -126.307365 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -15.145 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: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -379.738034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.738034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.738034 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.414 local terms energy: -124.101075 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -35.433 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: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -368.262841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.262841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.262841 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.387 local terms energy: -112.847140 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -356.810619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.810619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.810619 (E_RNA) where: Base-Base interactions energy: -248.803 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.435 local terms energy: -107.572674 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -8.175 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: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -324.902060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.902060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.902060 (E_RNA) where: Base-Base interactions energy: -229.264 where: short stacking energy: -92.463 Base-Backbone interact. energy: -0.332 local terms energy: -95.305992 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -304.522589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.522589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.522589 (E_RNA) where: Base-Base interactions energy: -203.849 where: short stacking energy: -90.462 Base-Backbone interact. energy: -0.712 local terms energy: -99.961669 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -125.230795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.230795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.230795 (E_RNA) where: Base-Base interactions energy: -50.057 where: short stacking energy: -35.568 Base-Backbone interact. energy: -0.312 local terms energy: -74.861702 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -8.582 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: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -157.329911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.329911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.329911 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -51.423 Base-Backbone interact. energy: -0.354 local terms energy: -73.515188 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -110.838643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.838643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.838643 (E_RNA) where: Base-Base interactions energy: -41.983 where: short stacking energy: -41.581 Base-Backbone interact. energy: 1.595 local terms energy: -70.450130 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -1.083 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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -388.750774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.750774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.750774 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -118.511 Base-Backbone interact. energy: -0.251 local terms energy: -129.295664 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -379.291619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.291619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.291619 (E_RNA) where: Base-Base interactions energy: -260.407 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.004 local terms energy: -118.880627 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -368.806478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806478 (E_RNA) where: Base-Base interactions energy: -251.887 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.066 local terms energy: -116.853060 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -367.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.182327 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.587 local terms energy: -121.325917 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -354.002225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.002225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.002225 (E_RNA) where: Base-Base interactions energy: -241.844 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.265 local terms energy: -111.892815 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -303.128551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128551 (E_RNA) where: Base-Base interactions energy: -198.489 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.062 local terms energy: -104.577513 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -26.364 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: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -295.351601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.351601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.351601 (E_RNA) where: Base-Base interactions energy: -203.266 where: short stacking energy: -81.722 Base-Backbone interact. energy: -1.071 local terms energy: -91.014732 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -19.381 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: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -120.784425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.784425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.784425 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -20.966 Base-Backbone interact. energy: -1.196 local terms energy: -64.079019 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: 8.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -126.676249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.676249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.676249 (E_RNA) where: Base-Base interactions energy: -54.955 where: short stacking energy: -38.136 Base-Backbone interact. energy: 0.766 local terms energy: -72.487510 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -14.642 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: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -101.223760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.223760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223760 (E_RNA) where: Base-Base interactions energy: -38.419 where: short stacking energy: -31.572 Base-Backbone interact. energy: -0.253 local terms energy: -62.552143 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: 1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -394.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.671705 (E_RNA) where: Base-Base interactions energy: -268.621 where: short stacking energy: -123.036 Base-Backbone interact. energy: -0.055 local terms energy: -125.995003 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -34.813 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -388.705702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.705702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.705702 (E_RNA) where: Base-Base interactions energy: -262.660 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.001 local terms energy: -126.045214 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -375.752080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.752080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752080 (E_RNA) where: Base-Base interactions energy: -263.731 where: short stacking energy: -119.400 Base-Backbone interact. energy: -0.353 local terms energy: -111.667679 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -367.143968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.143968 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.680 local terms energy: -116.440052 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -359.455739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.455739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.455739 (E_RNA) where: Base-Base interactions energy: -240.232 where: short stacking energy: -108.651 Base-Backbone interact. energy: -0.000 local terms energy: -119.223266 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -316.685448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.685448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.685448 (E_RNA) where: Base-Base interactions energy: -213.655 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.140 local terms energy: -102.890613 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.181 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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -289.340185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.340185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.340185 (E_RNA) where: Base-Base interactions energy: -198.759 where: short stacking energy: -84.450 Base-Backbone interact. energy: -1.264 local terms energy: -89.316626 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -135.056919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.056919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.056919 (E_RNA) where: Base-Base interactions energy: -61.116 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.541 local terms energy: -73.399535 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -107.837141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837141 (E_RNA) where: Base-Base interactions energy: -27.024 where: short stacking energy: -23.888 Base-Backbone interact. energy: -0.329 local terms energy: -80.483990 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -116.838517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.838517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.838517 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -34.077 Base-Backbone interact. energy: -0.457 local terms energy: -64.036099 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: 2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -389.359151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.359151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.359151 (E_RNA) where: Base-Base interactions energy: -263.292 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.266 local terms energy: -125.800945 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -393.466740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.466740 (E_RNA) where: Base-Base interactions energy: -269.841 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.077 local terms energy: -123.548597 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -379.387034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.387034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.387034 (E_RNA) where: Base-Base interactions energy: -261.479 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.003 local terms energy: -117.904978 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -20.507 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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -365.978442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.978442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.978442 (E_RNA) where: Base-Base interactions energy: -250.900 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.056 local terms energy: -115.023056 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -35.521 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -347.502965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.502965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.502965 (E_RNA) where: Base-Base interactions energy: -235.567 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.011 local terms energy: -111.925005 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -324.983466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.983466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.983466 (E_RNA) where: Base-Base interactions energy: -223.940 where: short stacking energy: -92.374 Base-Backbone interact. energy: -0.136 local terms energy: -100.907464 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -29.883 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: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -322.166559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.166559 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -91.960 Base-Backbone interact. energy: -0.098 local terms energy: -114.820534 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -120.016772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.016772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.016772 (E_RNA) where: Base-Base interactions energy: -54.811 where: short stacking energy: -20.729 Base-Backbone interact. energy: -0.160 local terms energy: -65.046077 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -112.875469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.875469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.875469 (E_RNA) where: Base-Base interactions energy: -39.135 where: short stacking energy: -36.526 Base-Backbone interact. energy: 0.356 local terms energy: -74.097104 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -99.966553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966553 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -28.128 Base-Backbone interact. energy: -1.098 local terms energy: -60.886931 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: 4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -389.914927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914927 (E_RNA) where: Base-Base interactions energy: -262.962 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.005 local terms energy: -126.948158 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -381.388025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.388025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.388025 (E_RNA) where: Base-Base interactions energy: -260.606 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.050 local terms energy: -120.731607 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -375.688996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688996 (E_RNA) where: Base-Base interactions energy: -250.321 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.332 local terms energy: -125.035772 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.078 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: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -369.164080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.164080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.164080 (E_RNA) where: Base-Base interactions energy: -249.464 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.017 local terms energy: -119.682513 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -335.894914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.894914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.894914 (E_RNA) where: Base-Base interactions energy: -225.073 where: short stacking energy: -99.016 Base-Backbone interact. energy: -0.199 local terms energy: -110.623014 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -28.511 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: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -343.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.947878 (E_RNA) where: Base-Base interactions energy: -233.076 where: short stacking energy: -102.299 Base-Backbone interact. energy: 0.263 local terms energy: -111.135253 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -313.687553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.687553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.687553 (E_RNA) where: Base-Base interactions energy: -206.504 where: short stacking energy: -93.979 Base-Backbone interact. energy: -0.142 local terms energy: -107.040961 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -136.807392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.807392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.807392 (E_RNA) where: Base-Base interactions energy: -66.256 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.069 local terms energy: -70.482108 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -10.452 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -123.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.910284 (E_RNA) where: Base-Base interactions energy: -43.121 where: short stacking energy: -32.561 Base-Backbone interact. energy: -1.267 local terms energy: -79.521856 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -123.159468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.159468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.159468 (E_RNA) where: Base-Base interactions energy: -48.969 where: short stacking energy: -29.620 Base-Backbone interact. energy: -1.648 local terms energy: -72.542522 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -388.114040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.114040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.114040 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.008 local terms energy: -125.474806 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -382.718401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.718401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.718401 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.010 local terms energy: -118.707690 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -382.248933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.248933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.248933 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -118.674 Base-Backbone interact. energy: -0.133 local terms energy: -124.525556 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -349.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.439001 (E_RNA) where: Base-Base interactions energy: -237.465 where: short stacking energy: -97.972 Base-Backbone interact. energy: -0.002 local terms energy: -111.971570 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -369.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.345784 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.006 local terms energy: -111.223264 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -32.706 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: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -314.933600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.933600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.933600 (E_RNA) where: Base-Base interactions energy: -207.511 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.119 local terms energy: -107.303409 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -31.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -330.262801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.262801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.262801 (E_RNA) where: Base-Base interactions energy: -222.477 where: short stacking energy: -101.748 Base-Backbone interact. energy: -0.009 local terms energy: -107.776276 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -30.017 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -132.860071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.860071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.860071 (E_RNA) where: Base-Base interactions energy: -49.233 where: short stacking energy: -38.553 Base-Backbone interact. energy: -1.151 local terms energy: -82.475761 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -6.943 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -120.220078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.220078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.220078 (E_RNA) where: Base-Base interactions energy: -49.002 where: short stacking energy: -44.831 Base-Backbone interact. energy: -0.238 local terms energy: -70.979895 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -112.113706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.113706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.113706 (E_RNA) where: Base-Base interactions energy: -46.946 where: short stacking energy: -36.171 Base-Backbone interact. energy: -0.424 local terms energy: -64.743765 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -397.290618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.290618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.290618 (E_RNA) where: Base-Base interactions energy: -270.765 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.916 local terms energy: -125.608959 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -381.692238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.692238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.692238 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.043 local terms energy: -116.587885 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -35.990 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -370.135143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.135143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.135143 (E_RNA) where: Base-Base interactions energy: -248.818 where: short stacking energy: -120.538 Base-Backbone interact. energy: -0.072 local terms energy: -121.245071 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.520 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: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -333.670768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670768 (E_RNA) where: Base-Base interactions energy: -227.764 where: short stacking energy: -94.610 Base-Backbone interact. energy: -0.086 local terms energy: -105.820098 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -26.395 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -366.129348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.129348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.129348 (E_RNA) where: Base-Base interactions energy: -247.151 where: short stacking energy: -115.589 Base-Backbone interact. energy: -0.177 local terms energy: -118.801699 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.720 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -313.286471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.286471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.286471 (E_RNA) where: Base-Base interactions energy: -201.699 where: short stacking energy: -94.680 Base-Backbone interact. energy: -0.021 local terms energy: -111.566735 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -347.794323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.794323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.794323 (E_RNA) where: Base-Base interactions energy: -242.524 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.301 local terms energy: -104.969757 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -124.758566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.758566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.758566 (E_RNA) where: Base-Base interactions energy: -52.461 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.338 local terms energy: -71.958820 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -117.239948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.239948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.239948 (E_RNA) where: Base-Base interactions energy: -29.464 where: short stacking energy: -29.464 Base-Backbone interact. energy: -0.259 local terms energy: -87.516749 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -5.810 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -104.964836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.964836 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -31.570 Base-Backbone interact. energy: -1.408 local terms energy: -62.578378 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -0.564 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -396.823980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.823980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.823980 (E_RNA) where: Base-Base interactions energy: -267.249 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.827 local terms energy: -128.747525 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.536 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -387.398543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.398543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.398543 (E_RNA) where: Base-Base interactions energy: -255.465 where: short stacking energy: -116.065 Base-Backbone interact. energy: -0.043 local terms energy: -131.890520 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -364.254975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254975 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.023 local terms energy: -109.884154 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -29.293 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: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -376.634532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634532 (E_RNA) where: Base-Base interactions energy: -262.234 where: short stacking energy: -112.581 Base-Backbone interact. energy: 0.981 local terms energy: -115.381502 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -308.599996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.599996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.599996 (E_RNA) where: Base-Base interactions energy: -201.335 where: short stacking energy: -92.806 Base-Backbone interact. energy: -0.043 local terms energy: -107.221757 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -28.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -359.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.097375 (E_RNA) where: Base-Base interactions energy: -248.479 where: short stacking energy: -107.433 Base-Backbone interact. energy: 0.066 local terms energy: -110.684507 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -12.687 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -303.993611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.993611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.993611 (E_RNA) where: Base-Base interactions energy: -198.873 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.396 local terms energy: -104.724539 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -115.550177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.550177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.550177 (E_RNA) where: Base-Base interactions energy: -43.326 where: short stacking energy: -32.622 Base-Backbone interact. energy: -0.283 local terms energy: -71.941614 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -1.314 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -115.814631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.814631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.814631 (E_RNA) where: Base-Base interactions energy: -55.971 where: short stacking energy: -55.971 Base-Backbone interact. energy: 0.585 local terms energy: -60.427734 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -6.157 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -111.571358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.571358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.571358 (E_RNA) where: Base-Base interactions energy: -29.351 where: short stacking energy: -26.715 Base-Backbone interact. energy: -1.042 local terms energy: -81.177859 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -2.084 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -386.781007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.781007 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.677 local terms energy: -130.647349 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -35.414 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -383.334650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.334650 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.017 local terms energy: -118.841079 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -362.972029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.972029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.972029 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -112.007 Base-Backbone interact. energy: -0.001 local terms energy: -115.190537 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -382.113394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.113394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.113394 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -117.143 Base-Backbone interact. energy: -0.015 local terms energy: -122.420022 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -359.707520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.707520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.707520 (E_RNA) where: Base-Base interactions energy: -244.248 where: short stacking energy: -106.909 Base-Backbone interact. energy: -0.594 local terms energy: -114.865425 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -306.687045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687045 (E_RNA) where: Base-Base interactions energy: -209.764 where: short stacking energy: -93.397 Base-Backbone interact. energy: -0.152 local terms energy: -96.770664 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -307.356084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.356084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.356084 (E_RNA) where: Base-Base interactions energy: -192.707 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.815 local terms energy: -113.833840 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -28.057 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -132.741156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.741156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.741156 (E_RNA) where: Base-Base interactions energy: -47.353 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.418 local terms energy: -84.970753 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -115.505778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.505778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.505778 (E_RNA) where: Base-Base interactions energy: -38.621 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.245 local terms energy: -76.639843 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -6.789 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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -112.572068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.572068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.572068 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -39.110 Base-Backbone interact. energy: -0.202 local terms energy: -68.326789 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.871 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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -391.054897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.054897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.054897 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.382 local terms energy: -128.865256 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -397.411260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.411260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.411260 (E_RNA) where: Base-Base interactions energy: -267.255 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.087 local terms energy: -130.068794 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -378.766710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.766710 (E_RNA) where: Base-Base interactions energy: -257.263 where: short stacking energy: -115.145 Base-Backbone interact. energy: 0.256 local terms energy: -121.759081 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -360.310780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.310780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.310780 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -108.796 Base-Backbone interact. energy: -0.450 local terms energy: -118.891014 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.381 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -359.585909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.585909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.585909 (E_RNA) where: Base-Base interactions energy: -249.838 where: short stacking energy: -116.050 Base-Backbone interact. energy: 0.095 local terms energy: -109.842995 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -327.497843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.497843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.497843 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.264 local terms energy: -104.676664 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.444 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -284.622715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.622715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.622715 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -85.258 Base-Backbone interact. energy: -0.218 local terms energy: -92.848219 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -20.828 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: 239 Temperature: 1.250000 Total energy: -124.734839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.734839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.734839 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -34.394 Base-Backbone interact. energy: -1.413 local terms energy: -76.924791 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -4.997 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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -119.228812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.228812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.228812 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -39.333 Base-Backbone interact. energy: -0.678 local terms energy: -70.446647 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -4.356 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: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -102.286444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286444 (E_RNA) where: Base-Base interactions energy: -31.561 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.417 local terms energy: -70.308797 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -393.045475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.045475 (E_RNA) where: Base-Base interactions energy: -268.525 where: short stacking energy: -115.024 Base-Backbone interact. energy: -0.588 local terms energy: -123.932261 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -388.782165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.782165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.782165 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -119.039 Base-Backbone interact. energy: -0.012 local terms energy: -119.695664 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -378.335671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.335671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.335671 (E_RNA) where: Base-Base interactions energy: -257.271 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.264 local terms energy: -120.800777 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -363.217287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217287 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.017 local terms energy: -114.230291 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -367.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.907917 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.030 local terms energy: -116.849677 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.837 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -346.614003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.614003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.614003 (E_RNA) where: Base-Base interactions energy: -241.072 where: short stacking energy: -107.907 Base-Backbone interact. energy: -0.949 local terms energy: -104.592504 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -284.992607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992607 (E_RNA) where: Base-Base interactions energy: -183.255 where: short stacking energy: -70.324 Base-Backbone interact. energy: -0.101 local terms energy: -101.636855 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -109.990493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.990493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.990493 (E_RNA) where: Base-Base interactions energy: -39.771 where: short stacking energy: -39.180 Base-Backbone interact. energy: -0.624 local terms energy: -69.595275 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -112.113853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.113853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.113853 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -30.923 Base-Backbone interact. energy: 0.348 local terms energy: -69.621994 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: 2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -127.216007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.216007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.216007 (E_RNA) where: Base-Base interactions energy: -63.028 where: short stacking energy: -42.801 Base-Backbone interact. energy: 0.414 local terms energy: -64.601498 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -393.183953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.183953 (E_RNA) where: Base-Base interactions energy: -261.585 where: short stacking energy: -121.480 Base-Backbone interact. energy: -0.010 local terms energy: -131.588841 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.786 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -389.520192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.520192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520192 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.004 local terms energy: -125.964083 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -33.798 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: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -382.297013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.297013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.297013 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -117.394 Base-Backbone interact. energy: -0.673 local terms energy: -121.976253 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -33.553 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: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -360.779381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.779381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.779381 (E_RNA) where: Base-Base interactions energy: -249.600 where: short stacking energy: -110.208 Base-Backbone interact. energy: -0.068 local terms energy: -111.111978 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -29.865 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: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -364.163447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.163447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.163447 (E_RNA) where: Base-Base interactions energy: -250.660 where: short stacking energy: -117.000 Base-Backbone interact. energy: 0.432 local terms energy: -113.934859 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -33.330 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -364.296482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.296482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.296482 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -106.238 Base-Backbone interact. energy: -0.026 local terms energy: -118.111534 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -14.909 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -271.322757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.322757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.322757 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -74.040 Base-Backbone interact. energy: 0.924 local terms energy: -89.058679 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -123.008783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.008783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.008783 (E_RNA) where: Base-Base interactions energy: -42.029 where: short stacking energy: -37.403 Base-Backbone interact. energy: -1.657 local terms energy: -79.322891 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -112.563704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.563704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.563704 (E_RNA) where: Base-Base interactions energy: -40.825 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.222 local terms energy: -71.516619 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -105.324341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.324341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.324341 (E_RNA) where: Base-Base interactions energy: -43.793 where: short stacking energy: -35.089 Base-Backbone interact. energy: 0.738 local terms energy: -62.269159 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: 3.449 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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -394.635772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.635772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.635772 (E_RNA) where: Base-Base interactions energy: -269.635 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.239 local terms energy: -124.761983 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -401.333203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.333203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333203 (E_RNA) where: Base-Base interactions energy: -274.876 where: short stacking energy: -126.744 Base-Backbone interact. energy: -0.018 local terms energy: -126.438418 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -382.542829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.542829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.542829 (E_RNA) where: Base-Base interactions energy: -264.983 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.431 local terms energy: -117.128396 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -361.610689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.610689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.610689 (E_RNA) where: Base-Base interactions energy: -251.495 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.032 local terms energy: -110.083765 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -367.033563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.033563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.033563 (E_RNA) where: Base-Base interactions energy: -244.955 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.424 local terms energy: -121.654093 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -31.039 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -353.019350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.019350 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -101.847 Base-Backbone interact. energy: -0.121 local terms energy: -118.934014 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -218.980400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.980400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.980400 (E_RNA) where: Base-Base interactions energy: -145.087 where: short stacking energy: -70.101 Base-Backbone interact. energy: -0.297 local terms energy: -73.596539 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -123.582757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.582757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.582757 (E_RNA) where: Base-Base interactions energy: -49.405 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.204 local terms energy: -73.974392 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -112.133071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.133071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.133071 (E_RNA) where: Base-Base interactions energy: -40.918 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.593 local terms energy: -70.621922 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -16.557 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.812285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.812285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.812285 (E_RNA) where: Base-Base interactions energy: -37.795 where: short stacking energy: -29.333 Base-Backbone interact. energy: -1.058 local terms energy: -68.959609 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: 2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -385.475838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475838 (E_RNA) where: Base-Base interactions energy: -261.672 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.028 local terms energy: -123.775425 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -34.735 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -383.946045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.946045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.946045 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.887 local terms energy: -116.348157 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -377.665378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.665378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.665378 (E_RNA) where: Base-Base interactions energy: -266.250 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.121 local terms energy: -111.294320 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -365.406839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.406839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.406839 (E_RNA) where: Base-Base interactions energy: -244.483 where: short stacking energy: -115.746 Base-Backbone interact. energy: -0.009 local terms energy: -120.914879 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -355.946828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946828 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -111.903 Base-Backbone interact. energy: -0.046 local terms energy: -112.491980 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -344.410258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.410258 (E_RNA) where: Base-Base interactions energy: -233.206 where: short stacking energy: -102.217 Base-Backbone interact. energy: -0.043 local terms energy: -111.161790 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -32.381 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -251.695448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.695448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.695448 (E_RNA) where: Base-Base interactions energy: -157.790 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.235 local terms energy: -93.670371 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -16.786 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -134.029771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.029771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.029771 (E_RNA) where: Base-Base interactions energy: -61.113 where: short stacking energy: -34.061 Base-Backbone interact. energy: -0.151 local terms energy: -72.766103 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -108.714243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.714243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.714243 (E_RNA) where: Base-Base interactions energy: -42.872 where: short stacking energy: -39.918 Base-Backbone interact. energy: 0.186 local terms energy: -66.028119 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -3.386 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -126.517605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.517605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.517605 (E_RNA) where: Base-Base interactions energy: -49.675 where: short stacking energy: -46.949 Base-Backbone interact. energy: -0.397 local terms energy: -76.445440 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -9.548 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -396.087091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.087091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.087091 (E_RNA) where: Base-Base interactions energy: -265.482 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.392 local terms energy: -130.212665 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -391.442004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.442004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.442004 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -122.495 Base-Backbone interact. energy: -1.296 local terms energy: -124.933636 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.573 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -375.706016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.706016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.706016 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -111.349 Base-Backbone interact. energy: -1.921 local terms energy: -114.803152 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -376.357402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.357402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.357402 (E_RNA) where: Base-Base interactions energy: -254.244 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.739 local terms energy: -121.374397 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -354.425004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.425004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.425004 (E_RNA) where: Base-Base interactions energy: -245.273 where: short stacking energy: -102.863 Base-Backbone interact. energy: -0.627 local terms energy: -108.524121 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -31.142 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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -355.025625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.025625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.025625 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.279 local terms energy: -107.369688 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -239.557079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.557079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.557079 (E_RNA) where: Base-Base interactions energy: -150.260 where: short stacking energy: -66.489 Base-Backbone interact. energy: 0.078 local terms energy: -89.375238 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -11.265 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -118.538288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.538288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.538288 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -39.906 Base-Backbone interact. energy: 1.473 local terms energy: -60.072770 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -6.335 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: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -123.740088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.740088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.740088 (E_RNA) where: Base-Base interactions energy: -56.557 where: short stacking energy: -35.274 Base-Backbone interact. energy: 1.079 local terms energy: -68.261449 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -112.002756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.002756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.002756 (E_RNA) where: Base-Base interactions energy: -41.291 where: short stacking energy: -37.853 Base-Backbone interact. energy: 1.095 local terms energy: -71.806456 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -393.585917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.585917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.585917 (E_RNA) where: Base-Base interactions energy: -264.361 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.443 local terms energy: -128.782270 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -388.848316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.848316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.848316 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.002 local terms energy: -124.179976 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -371.053316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.053316 (E_RNA) where: Base-Base interactions energy: -252.546 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.245 local terms energy: -118.262082 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -382.178001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.178001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.178001 (E_RNA) where: Base-Base interactions energy: -254.464 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.616 local terms energy: -127.097650 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -360.517599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.517599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.517599 (E_RNA) where: Base-Base interactions energy: -245.474 where: short stacking energy: -105.864 Base-Backbone interact. energy: -0.003 local terms energy: -115.040726 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -366.834253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.834253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.834253 (E_RNA) where: Base-Base interactions energy: -251.141 where: short stacking energy: -110.318 Base-Backbone interact. energy: -0.579 local terms energy: -115.113675 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.538 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -226.178273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.178273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.178273 (E_RNA) where: Base-Base interactions energy: -137.281 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.310 local terms energy: -88.587298 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -17.230 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: 245 Temperature: 1.250000 Total energy: -139.263877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.263877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.263877 (E_RNA) where: Base-Base interactions energy: -55.275 where: short stacking energy: -55.275 Base-Backbone interact. energy: -0.226 local terms energy: -83.762191 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -11.267 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: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -120.096040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.096040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.096040 (E_RNA) where: Base-Base interactions energy: -39.111 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.294 local terms energy: -80.690617 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -5.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -115.041135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.041135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.041135 (E_RNA) where: Base-Base interactions energy: -41.967 where: short stacking energy: -38.555 Base-Backbone interact. energy: -0.164 local terms energy: -72.909957 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -402.997708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.997708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.997708 (E_RNA) where: Base-Base interactions energy: -271.051 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.035 local terms energy: -131.911429 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -385.117285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.117285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.117285 (E_RNA) where: Base-Base interactions energy: -259.214 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.028 local terms energy: -125.875027 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -369.266538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.266538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.266538 (E_RNA) where: Base-Base interactions energy: -249.190 where: short stacking energy: -113.830 Base-Backbone interact. energy: -0.017 local terms energy: -120.059349 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -17.499 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -375.458888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.458888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.458888 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -109.012 Base-Backbone interact. energy: -0.035 local terms energy: -125.850364 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -37.337 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -357.671692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.671692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.671692 (E_RNA) where: Base-Base interactions energy: -238.489 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.305 local terms energy: -118.876954 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -37.099 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -371.390143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.390143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.390143 (E_RNA) where: Base-Base interactions energy: -257.413 where: short stacking energy: -116.522 Base-Backbone interact. energy: -0.254 local terms energy: -113.723435 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.700 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: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -234.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.707955 (E_RNA) where: Base-Base interactions energy: -142.204 where: short stacking energy: -74.414 Base-Backbone interact. energy: 1.062 local terms energy: -93.566119 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -19.264 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: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -141.705161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.705161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.705161 (E_RNA) where: Base-Base interactions energy: -75.996 where: short stacking energy: -48.176 Base-Backbone interact. energy: 0.433 local terms energy: -66.141992 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -4.708 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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -115.690041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.690041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.690041 (E_RNA) where: Base-Base interactions energy: -43.617 where: short stacking energy: -38.281 Base-Backbone interact. energy: -0.291 local terms energy: -71.782703 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -7.285 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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -108.518826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.518826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.518826 (E_RNA) where: Base-Base interactions energy: -33.392 where: short stacking energy: -33.225 Base-Backbone interact. energy: -0.088 local terms energy: -75.038438 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -393.277296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.277296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.277296 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.002 local terms energy: -125.901017 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -35.570 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -378.882087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.882087 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.224 local terms energy: -118.529977 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -14.282 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: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -379.003624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.003624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.003624 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.093 local terms energy: -117.835252 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.025 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -371.440309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.440309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.440309 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.078 local terms energy: -120.258697 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -359.389690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.389690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389690 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.245 local terms energy: -112.238833 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -245.514787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.514787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.514787 (E_RNA) where: Base-Base interactions energy: -151.154 where: short stacking energy: -77.533 Base-Backbone interact. energy: 1.609 local terms energy: -95.969861 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -17.927 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: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -325.095306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.095306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.095306 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.464 local terms energy: -93.947912 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -155.635704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.635704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.635704 (E_RNA) where: Base-Base interactions energy: -71.935 where: short stacking energy: -52.253 Base-Backbone interact. energy: 0.707 local terms energy: -84.408416 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.021 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: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -112.669486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.669486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.669486 (E_RNA) where: Base-Base interactions energy: -44.950 where: short stacking energy: -40.669 Base-Backbone interact. energy: 2.081 local terms energy: -69.801012 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -109.013405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.013405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.013405 (E_RNA) where: Base-Base interactions energy: -48.652 where: short stacking energy: -48.652 Base-Backbone interact. energy: 1.055 local terms energy: -61.416279 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -0.992 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: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -384.714652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.714652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.714652 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.008 local terms energy: -122.622479 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -372.124618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.124618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.124618 (E_RNA) where: Base-Base interactions energy: -263.279 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.005 local terms energy: -108.840385 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -379.997059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.997059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.997059 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -112.821 Base-Backbone interact. energy: 0.238 local terms energy: -127.935295 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -377.572857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.572857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.572857 (E_RNA) where: Base-Base interactions energy: -252.951 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.006 local terms energy: -124.615794 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -369.069765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.069765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.069765 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.639 local terms energy: -113.479110 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -34.527 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: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -230.686053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.686053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.686053 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -65.012 Base-Backbone interact. energy: 0.049 local terms energy: -89.167304 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -305.697303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.697303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.697303 (E_RNA) where: Base-Base interactions energy: -194.928 where: short stacking energy: -95.044 Base-Backbone interact. energy: -0.496 local terms energy: -110.273975 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -115.078445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.078445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.078445 (E_RNA) where: Base-Base interactions energy: -38.756 where: short stacking energy: -29.766 Base-Backbone interact. energy: 1.924 local terms energy: -78.246970 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -133.200464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.200464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.200464 (E_RNA) where: Base-Base interactions energy: -64.132 where: short stacking energy: -47.060 Base-Backbone interact. energy: -0.085 local terms energy: -68.983013 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -6.500 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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -118.737988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.737988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.737988 (E_RNA) where: Base-Base interactions energy: -38.231 where: short stacking energy: -34.811 Base-Backbone interact. energy: -0.076 local terms energy: -80.431028 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -13.348 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -381.881038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.881038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.881038 (E_RNA) where: Base-Base interactions energy: -262.598 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.070 local terms energy: -119.213436 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -396.515827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.515827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.515827 (E_RNA) where: Base-Base interactions energy: -276.011 where: short stacking energy: -124.106 Base-Backbone interact. energy: 0.289 local terms energy: -120.793990 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -16.216 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: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -374.845591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.845591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.845591 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.000 local terms energy: -121.709075 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.744 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -366.478057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478057 (E_RNA) where: Base-Base interactions energy: -255.863 where: short stacking energy: -118.031 Base-Backbone interact. energy: 0.208 local terms energy: -110.823424 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -371.733845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.733845 (E_RNA) where: Base-Base interactions energy: -252.417 where: short stacking energy: -115.405 Base-Backbone interact. energy: -0.994 local terms energy: -118.323034 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.208 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: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -307.477432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.477432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.477432 (E_RNA) where: Base-Base interactions energy: -213.937 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.028 local terms energy: -93.512768 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -221.438351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.438351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.438351 (E_RNA) where: Base-Base interactions energy: -144.989 where: short stacking energy: -55.267 Base-Backbone interact. energy: -0.335 local terms energy: -76.113679 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -4.731 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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -114.853498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.853498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.853498 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -36.589 Base-Backbone interact. energy: -0.371 local terms energy: -68.128720 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: 3.436 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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -116.194511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.194511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.194511 (E_RNA) where: Base-Base interactions energy: -54.162 where: short stacking energy: -37.975 Base-Backbone interact. energy: 2.767 local terms energy: -64.799624 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -110.775436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.775436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.775436 (E_RNA) where: Base-Base interactions energy: -42.500 where: short stacking energy: -30.327 Base-Backbone interact. energy: 0.058 local terms energy: -68.333785 where: bonds (distance) C4'-P energy: -11.753 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -399.270266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.270266 (E_RNA) where: Base-Base interactions energy: -273.539 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.242 local terms energy: -125.489963 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -36.794 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -397.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.912260 (E_RNA) where: Base-Base interactions energy: -268.950 where: short stacking energy: -120.767 Base-Backbone interact. energy: -1.478 local terms energy: -127.484420 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -35.799 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: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -381.992204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.992204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.992204 (E_RNA) where: Base-Base interactions energy: -257.978 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.009 local terms energy: -124.005271 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.731 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -377.793855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793855 (E_RNA) where: Base-Base interactions energy: -260.393 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.000 local terms energy: -117.401132 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -36.810 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: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -363.494980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.494980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.494980 (E_RNA) where: Base-Base interactions energy: -251.765 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.128 local terms energy: -111.601560 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -331.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.450297 (E_RNA) where: Base-Base interactions energy: -232.767 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.490 local terms energy: -98.193772 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -9.607 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -224.038384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.038384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.038384 (E_RNA) where: Base-Base interactions energy: -140.832 where: short stacking energy: -64.585 Base-Backbone interact. energy: -0.189 local terms energy: -83.017803 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -119.625951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.625951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.625951 (E_RNA) where: Base-Base interactions energy: -43.414 where: short stacking energy: -42.615 Base-Backbone interact. energy: -0.203 local terms energy: -76.009154 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -110.371720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.371720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.371720 (E_RNA) where: Base-Base interactions energy: -46.568 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.502 local terms energy: -63.301932 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 1.299 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -124.387397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.387397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.387397 (E_RNA) where: Base-Base interactions energy: -55.200 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.229 local terms energy: -68.958199 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -391.193786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.193786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.193786 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -121.689 Base-Backbone interact. energy: -0.021 local terms energy: -125.245903 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -384.153057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153057 (E_RNA) where: Base-Base interactions energy: -259.565 where: short stacking energy: -107.266 Base-Backbone interact. energy: -2.276 local terms energy: -122.312213 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.149 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: 251 Temperature: 1.000000 Total energy: -373.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445800 (E_RNA) where: Base-Base interactions energy: -258.366 where: short stacking energy: -116.639 Base-Backbone interact. energy: -0.043 local terms energy: -115.036677 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -373.478814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.478814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.478814 (E_RNA) where: Base-Base interactions energy: -251.796 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.111 local terms energy: -121.571907 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -367.248030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.248030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.248030 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -113.190 Base-Backbone interact. energy: -0.104 local terms energy: -105.985749 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -33.381 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: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -349.161478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.161478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.161478 (E_RNA) where: Base-Base interactions energy: -237.497 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.017 local terms energy: -111.647807 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -33.065 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -214.614521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.614521 (E_RNA) where: Base-Base interactions energy: -130.169 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.632 local terms energy: -83.813077 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -124.528621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.528621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.528621 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -41.397 Base-Backbone interact. energy: 0.704 local terms energy: -71.715670 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -117.120163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.120163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.120163 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -41.346 Base-Backbone interact. energy: 0.289 local terms energy: -74.067606 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -9.191 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -118.022340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.022340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.022340 (E_RNA) where: Base-Base interactions energy: -59.210 where: short stacking energy: -32.856 Base-Backbone interact. energy: -0.339 local terms energy: -58.473173 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -2.648 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: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -394.127209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.127209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.127209 (E_RNA) where: Base-Base interactions energy: -268.321 where: short stacking energy: -112.195 Base-Backbone interact. energy: -0.033 local terms energy: -125.773648 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -393.662779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.662779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662779 (E_RNA) where: Base-Base interactions energy: -265.762 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.689 local terms energy: -127.210938 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -16.169 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: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -376.533093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.533093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533093 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.171 local terms energy: -117.963800 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -365.903848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.903848 (E_RNA) where: Base-Base interactions energy: -247.455 where: short stacking energy: -110.706 Base-Backbone interact. energy: -0.021 local terms energy: -118.428152 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -35.357 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -365.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464313 (E_RNA) where: Base-Base interactions energy: -244.855 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.053 local terms energy: -120.557110 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -359.213360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.213360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.213360 (E_RNA) where: Base-Base interactions energy: -243.977 where: short stacking energy: -107.244 Base-Backbone interact. energy: -0.001 local terms energy: -115.235679 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -268.249288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.249288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.249288 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -78.287 Base-Backbone interact. energy: -0.013 local terms energy: -103.268119 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -127.302558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.302558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.302558 (E_RNA) where: Base-Base interactions energy: -52.900 where: short stacking energy: -36.379 Base-Backbone interact. energy: -0.357 local terms energy: -74.046381 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -118.950454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.950454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.950454 (E_RNA) where: Base-Base interactions energy: -39.263 where: short stacking energy: -33.936 Base-Backbone interact. energy: -0.024 local terms energy: -79.663760 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: 0.766 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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -114.441568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.441568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.441568 (E_RNA) where: Base-Base interactions energy: -43.246 where: short stacking energy: -32.605 Base-Backbone interact. energy: -0.325 local terms energy: -70.870843 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -402.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.181019 (E_RNA) where: Base-Base interactions energy: -273.562 where: short stacking energy: -127.704 Base-Backbone interact. energy: -0.020 local terms energy: -128.598809 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -37.040 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -385.646825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.646825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646825 (E_RNA) where: Base-Base interactions energy: -264.593 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.006 local terms energy: -121.047977 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -374.303098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.303098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.303098 (E_RNA) where: Base-Base interactions energy: -252.826 where: short stacking energy: -115.078 Base-Backbone interact. energy: -0.050 local terms energy: -121.426679 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -30.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -361.536700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.536700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.536700 (E_RNA) where: Base-Base interactions energy: -241.728 where: short stacking energy: -106.350 Base-Backbone interact. energy: -0.060 local terms energy: -119.747997 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -362.374976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.374976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.374976 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.080 local terms energy: -110.311861 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -353.017436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.017436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017436 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.050 local terms energy: -113.879620 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -280.046146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.046146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.046146 (E_RNA) where: Base-Base interactions energy: -194.715 where: short stacking energy: -80.957 Base-Backbone interact. energy: 0.020 local terms energy: -85.350836 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -10.031 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -129.470688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.470688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.470688 (E_RNA) where: Base-Base interactions energy: -52.225 where: short stacking energy: -47.742 Base-Backbone interact. energy: -0.158 local terms energy: -77.088066 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -6.563 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: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -111.436031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.436031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.436031 (E_RNA) where: Base-Base interactions energy: -44.959 where: short stacking energy: -26.660 Base-Backbone interact. energy: 1.249 local terms energy: -67.725240 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: 1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -123.741103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.741103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.741103 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -48.046 Base-Backbone interact. energy: 0.452 local terms energy: -74.210377 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -388.703290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.703290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.703290 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -120.615 Base-Backbone interact. energy: -0.316 local terms energy: -134.406482 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -385.906950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.906950 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -114.620 Base-Backbone interact. energy: 0.374 local terms energy: -120.490698 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -382.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040681 (E_RNA) where: Base-Base interactions energy: -253.538 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.157 local terms energy: -128.345337 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -16.419 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: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -373.931743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.931743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.931743 (E_RNA) where: Base-Base interactions energy: -247.149 where: short stacking energy: -110.399 Base-Backbone interact. energy: -0.406 local terms energy: -126.375882 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -376.388850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.388850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.388850 (E_RNA) where: Base-Base interactions energy: -248.861 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.011 local terms energy: -127.516995 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -364.927514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.927514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.927514 (E_RNA) where: Base-Base interactions energy: -246.186 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.024 local terms energy: -118.718135 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -263.031055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.031055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.031055 (E_RNA) where: Base-Base interactions energy: -175.368 where: short stacking energy: -73.566 Base-Backbone interact. energy: 0.089 local terms energy: -87.751713 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -110.046771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.046771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.046771 (E_RNA) where: Base-Base interactions energy: -38.230 where: short stacking energy: -34.900 Base-Backbone interact. energy: -0.240 local terms energy: -71.576424 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -2.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -107.285623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.285623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.285623 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -34.409 Base-Backbone interact. energy: -0.278 local terms energy: -74.998687 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -9.916 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: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -108.162403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.162403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.162403 (E_RNA) where: Base-Base interactions energy: -37.860 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.480 local terms energy: -69.822122 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -385.259546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.259546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.259546 (E_RNA) where: Base-Base interactions energy: -263.398 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.434 local terms energy: -121.426925 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.732 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: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -382.219686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.219686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.219686 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -116.326 Base-Backbone interact. energy: 1.129 local terms energy: -129.502686 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -31.177 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: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -382.306091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.306091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.306091 (E_RNA) where: Base-Base interactions energy: -268.853 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.539 local terms energy: -112.914164 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -376.966329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.966329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.966329 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -116.926 Base-Backbone interact. energy: -0.149 local terms energy: -120.771544 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -36.820 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -377.202043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.202043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.202043 (E_RNA) where: Base-Base interactions energy: -252.965 where: short stacking energy: -117.049 Base-Backbone interact. energy: 1.043 local terms energy: -125.280158 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -346.887649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.887649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.887649 (E_RNA) where: Base-Base interactions energy: -237.082 where: short stacking energy: -106.567 Base-Backbone interact. energy: -0.069 local terms energy: -109.736793 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -254.640886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.640886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.640886 (E_RNA) where: Base-Base interactions energy: -158.404 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.277 local terms energy: -95.960452 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -122.282797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.282797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.282797 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -39.395 Base-Backbone interact. energy: -0.260 local terms energy: -81.398707 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -118.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990122 (E_RNA) where: Base-Base interactions energy: -44.758 where: short stacking energy: -36.474 Base-Backbone interact. energy: -0.611 local terms energy: -73.621342 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -3.213 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -118.007319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.007319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.007319 (E_RNA) where: Base-Base interactions energy: -45.056 where: short stacking energy: -36.124 Base-Backbone interact. energy: -1.545 local terms energy: -71.406356 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -380.963684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.963684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.963684 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -120.200 Base-Backbone interact. energy: -2.895 local terms energy: -120.283033 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -385.375544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375544 (E_RNA) where: Base-Base interactions energy: -268.695 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.011 local terms energy: -116.669678 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -373.998686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.998686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.998686 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.001 local terms energy: -124.178473 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -18.126 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: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -356.539963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.539963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.539963 (E_RNA) where: Base-Base interactions energy: -242.577 where: short stacking energy: -110.883 Base-Backbone interact. energy: -1.149 local terms energy: -112.813809 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -369.517325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.517325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.517325 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.342 local terms energy: -120.531484 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -357.466321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.466321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.466321 (E_RNA) where: Base-Base interactions energy: -237.934 where: short stacking energy: -100.826 Base-Backbone interact. energy: 0.310 local terms energy: -119.842971 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -31.534 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: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -286.142961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.142961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.142961 (E_RNA) where: Base-Base interactions energy: -187.487 where: short stacking energy: -67.853 Base-Backbone interact. energy: 1.242 local terms energy: -99.897643 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.345 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: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -132.764572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.764572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.764572 (E_RNA) where: Base-Base interactions energy: -53.839 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.130 local terms energy: -78.795553 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -112.293816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.293816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.293816 (E_RNA) where: Base-Base interactions energy: -45.755 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.232 local terms energy: -66.306314 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: 4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -113.462540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.462540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.462540 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -27.100 Base-Backbone interact. energy: -0.416 local terms energy: -58.968950 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: 4.094 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: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -387.771113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.771113 (E_RNA) where: Base-Base interactions energy: -260.878 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.626 local terms energy: -126.267338 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.064 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -389.709322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.709322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.709322 (E_RNA) where: Base-Base interactions energy: -269.789 where: short stacking energy: -118.775 Base-Backbone interact. energy: -0.373 local terms energy: -119.546812 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -15.949 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: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -381.758387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.758387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.758387 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -115.847 Base-Backbone interact. energy: -0.924 local terms energy: -123.147849 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.792 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: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -365.945985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.945985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.945985 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.006 local terms energy: -112.287590 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -374.014165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.014165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.014165 (E_RNA) where: Base-Base interactions energy: -259.100 where: short stacking energy: -106.521 Base-Backbone interact. energy: -0.030 local terms energy: -114.884878 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -355.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.478302 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.034 local terms energy: -117.628274 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -304.533706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.533706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.533706 (E_RNA) where: Base-Base interactions energy: -194.512 where: short stacking energy: -83.524 Base-Backbone interact. energy: 0.556 local terms energy: -110.577936 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -126.222543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.222543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.222543 (E_RNA) where: Base-Base interactions energy: -57.122 where: short stacking energy: -39.920 Base-Backbone interact. energy: -0.304 local terms energy: -68.796126 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -120.431161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.431161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.431161 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -39.064 Base-Backbone interact. energy: -0.217 local terms energy: -71.645434 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -119.948061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.948061 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -41.232 Base-Backbone interact. energy: 0.426 local terms energy: -73.186916 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -392.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.545730 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -113.390 Base-Backbone interact. energy: -0.598 local terms energy: -133.080100 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -383.639027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639027 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.018 local terms energy: -121.450816 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -380.960719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.960719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.960719 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.800 local terms energy: -126.902575 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -376.824938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.824938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.824938 (E_RNA) where: Base-Base interactions energy: -253.095 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.010 local terms energy: -123.719436 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -357.950253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.950253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.950253 (E_RNA) where: Base-Base interactions energy: -242.643 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.028 local terms energy: -115.279068 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -12.686 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -317.890422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.890422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.890422 (E_RNA) where: Base-Base interactions energy: -222.399 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.142 local terms energy: -95.349642 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -29.541 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: 258 Temperature: 1.200000 Total energy: -289.057004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.057004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.057004 (E_RNA) where: Base-Base interactions energy: -190.300 where: short stacking energy: -84.068 Base-Backbone interact. energy: 0.510 local terms energy: -99.266873 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.345 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -130.343816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.343816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.343816 (E_RNA) where: Base-Base interactions energy: -54.853 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.376 local terms energy: -75.114777 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -131.876675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.876675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.876675 (E_RNA) where: Base-Base interactions energy: -59.211 where: short stacking energy: -44.872 Base-Backbone interact. energy: -0.387 local terms energy: -72.279149 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -100.931035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.931035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.931035 (E_RNA) where: Base-Base interactions energy: -33.339 where: short stacking energy: -30.124 Base-Backbone interact. energy: -0.290 local terms energy: -67.301592 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -384.437517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.437517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.437517 (E_RNA) where: Base-Base interactions energy: -265.473 where: short stacking energy: -114.459 Base-Backbone interact. energy: -0.045 local terms energy: -118.920134 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -387.811101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.811101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.811101 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.001 local terms energy: -125.328436 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -18.686 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -375.179897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.179897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.179897 (E_RNA) where: Base-Base interactions energy: -257.078 where: short stacking energy: -114.004 Base-Backbone interact. energy: -0.004 local terms energy: -118.097941 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -18.486 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -381.409304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.409304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.409304 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -116.282 Base-Backbone interact. energy: -1.629 local terms energy: -112.031719 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -366.662326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.662326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.662326 (E_RNA) where: Base-Base interactions energy: -261.162 where: short stacking energy: -116.754 Base-Backbone interact. energy: -0.186 local terms energy: -105.315046 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -18.718 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -274.085902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.085902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.085902 (E_RNA) where: Base-Base interactions energy: -173.438 where: short stacking energy: -75.674 Base-Backbone interact. energy: -0.300 local terms energy: -100.348238 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -16.271 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: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -309.615398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.615398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.615398 (E_RNA) where: Base-Base interactions energy: -207.834 where: short stacking energy: -93.127 Base-Backbone interact. energy: -0.618 local terms energy: -101.163224 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -119.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.562784 (E_RNA) where: Base-Base interactions energy: -51.991 where: short stacking energy: -38.463 Base-Backbone interact. energy: 2.617 local terms energy: -70.188628 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -129.407112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.407112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.407112 (E_RNA) where: Base-Base interactions energy: -52.359 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.523 local terms energy: -76.525277 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -11.276 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -126.335015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.335015 (E_RNA) where: Base-Base interactions energy: -61.258 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.360 local terms energy: -64.716582 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -392.359544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.359544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359544 (E_RNA) where: Base-Base interactions energy: -270.425 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.580 local terms energy: -121.354117 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -38.736 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -378.772811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.772811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772811 (E_RNA) where: Base-Base interactions energy: -256.280 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.018 local terms energy: -122.475242 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -376.652556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.652556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.652556 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.532 local terms energy: -124.030619 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -378.997532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.997532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.997532 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.014 local terms energy: -114.215626 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.174 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -308.671591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.671591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.671591 (E_RNA) where: Base-Base interactions energy: -203.120 where: short stacking energy: -81.064 Base-Backbone interact. energy: -0.789 local terms energy: -104.762591 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -331.681816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.681816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.681816 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -97.602 Base-Backbone interact. energy: -1.074 local terms energy: -102.493977 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -301.886843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.886843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.886843 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.086 local terms energy: -102.969057 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -29.627 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -132.743112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.743112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.743112 (E_RNA) where: Base-Base interactions energy: -57.001 where: short stacking energy: -50.812 Base-Backbone interact. energy: -0.445 local terms energy: -75.296569 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -120.622596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.622596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.622596 (E_RNA) where: Base-Base interactions energy: -52.191 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.347 local terms energy: -68.084482 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -110.097396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.097396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.097396 (E_RNA) where: Base-Base interactions energy: -45.671 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.120 local terms energy: -64.306945 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -399.911323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.911323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.911323 (E_RNA) where: Base-Base interactions energy: -272.395 where: short stacking energy: -127.609 Base-Backbone interact. energy: -0.033 local terms energy: -127.483352 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -385.022117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.022117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.022117 (E_RNA) where: Base-Base interactions energy: -272.021 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.010 local terms energy: -112.990829 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -32.925 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -372.973085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.973085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.973085 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.711 local terms energy: -117.631861 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -16.758 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -374.919337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.919337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.919337 (E_RNA) where: Base-Base interactions energy: -251.077 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.607 local terms energy: -123.235223 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -312.111393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111393 (E_RNA) where: Base-Base interactions energy: -200.593 where: short stacking energy: -94.256 Base-Backbone interact. energy: 1.766 local terms energy: -113.284109 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -28.367 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: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -339.042905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.042905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042905 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.070 local terms energy: -114.510821 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -301.857754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.857754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.857754 (E_RNA) where: Base-Base interactions energy: -196.142 where: short stacking energy: -79.304 Base-Backbone interact. energy: 0.069 local terms energy: -105.785134 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -24.676 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: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -124.241517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.241517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.241517 (E_RNA) where: Base-Base interactions energy: -49.629 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.838 local terms energy: -73.774544 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -0.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -153.557702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.557702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.557702 (E_RNA) where: Base-Base interactions energy: -89.308 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.987 local terms energy: -63.262487 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -113.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.014228 (E_RNA) where: Base-Base interactions energy: -30.757 where: short stacking energy: -29.682 Base-Backbone interact. energy: -0.098 local terms energy: -82.159746 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -6.520 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: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -388.234766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.234766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234766 (E_RNA) where: Base-Base interactions energy: -263.495 where: short stacking energy: -117.633 Base-Backbone interact. energy: -1.055 local terms energy: -123.685477 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -391.975565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.975565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.975565 (E_RNA) where: Base-Base interactions energy: -264.397 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.074 local terms energy: -127.505060 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -38.149 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -378.141242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.141242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.141242 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.028 local terms energy: -120.173728 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -367.207128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.207128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.207128 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -113.545 Base-Backbone interact. energy: -1.474 local terms energy: -119.261819 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -36.050 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: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -326.626291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.626291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.626291 (E_RNA) where: Base-Base interactions energy: -214.069 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.574 local terms energy: -111.983911 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -28.496 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -297.979852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.979852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.979852 (E_RNA) where: Base-Base interactions energy: -200.228 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.291 local terms energy: -97.460066 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.100 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: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -319.303019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.303019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.303019 (E_RNA) where: Base-Base interactions energy: -214.010 where: short stacking energy: -102.800 Base-Backbone interact. energy: -0.019 local terms energy: -105.274499 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -124.910656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.910656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.910656 (E_RNA) where: Base-Base interactions energy: -57.079 where: short stacking energy: -38.994 Base-Backbone interact. energy: -0.723 local terms energy: -67.108541 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -112.731231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.731231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.731231 (E_RNA) where: Base-Base interactions energy: -38.820 where: short stacking energy: -32.576 Base-Backbone interact. energy: -0.420 local terms energy: -73.490844 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -123.908668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.908668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.908668 (E_RNA) where: Base-Base interactions energy: -45.112 where: short stacking energy: -45.003 Base-Backbone interact. energy: -0.199 local terms energy: -78.598103 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -388.922880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.922880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.922880 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -115.536 Base-Backbone interact. energy: -2.129 local terms energy: -122.647496 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -387.175448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.175448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.175448 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -112.085 Base-Backbone interact. energy: 0.715 local terms energy: -123.983440 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -16.447 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -373.254079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.254079 (E_RNA) where: Base-Base interactions energy: -253.287 where: short stacking energy: -111.484 Base-Backbone interact. energy: 0.402 local terms energy: -120.369387 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -363.401015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.401015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.401015 (E_RNA) where: Base-Base interactions energy: -244.243 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.002 local terms energy: -119.156386 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -358.922420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.922420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.922420 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.075 local terms energy: -114.674303 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -33.613 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -345.974121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.974121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974121 (E_RNA) where: Base-Base interactions energy: -241.551 where: short stacking energy: -106.173 Base-Backbone interact. energy: -0.011 local terms energy: -104.412867 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -291.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.883986 (E_RNA) where: Base-Base interactions energy: -196.974 where: short stacking energy: -88.694 Base-Backbone interact. energy: 0.219 local terms energy: -95.128991 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -22.480 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: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -130.202523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.202523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.202523 (E_RNA) where: Base-Base interactions energy: -61.434 where: short stacking energy: -47.757 Base-Backbone interact. energy: -0.513 local terms energy: -68.255080 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -108.529722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.529722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.529722 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -33.354 Base-Backbone interact. energy: 1.185 local terms energy: -67.137922 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: 3.675 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -103.740498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.740498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740498 (E_RNA) where: Base-Base interactions energy: -35.604 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.213 local terms energy: -67.923277 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -398.132250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.132250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.132250 (E_RNA) where: Base-Base interactions energy: -270.571 where: short stacking energy: -128.999 Base-Backbone interact. energy: -0.210 local terms energy: -127.350927 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -39.391 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: 264 Temperature: 0.950000 Total energy: -385.468135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.468135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.468135 (E_RNA) where: Base-Base interactions energy: -258.744 where: short stacking energy: -114.361 Base-Backbone interact. energy: -0.300 local terms energy: -126.423539 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -369.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.384885 (E_RNA) where: Base-Base interactions energy: -255.753 where: short stacking energy: -108.665 Base-Backbone interact. energy: -0.103 local terms energy: -113.528739 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -34.734 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -363.661342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.661342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.661342 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.662 local terms energy: -107.227452 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -13.218 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -367.017374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.017374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.017374 (E_RNA) where: Base-Base interactions energy: -256.243 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.313 local terms energy: -110.461678 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -356.808302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.808302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.808302 (E_RNA) where: Base-Base interactions energy: -236.627 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.045 local terms energy: -120.135611 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -36.018 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -272.703542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.703542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.703542 (E_RNA) where: Base-Base interactions energy: -177.458 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.598 local terms energy: -94.646988 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -15.437 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -133.871509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.871509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.871509 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -49.215 Base-Backbone interact. energy: -0.190 local terms energy: -84.103803 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -12.327 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -114.728323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.728323 (E_RNA) where: Base-Base interactions energy: -32.186 where: short stacking energy: -29.533 Base-Backbone interact. energy: 0.057 local terms energy: -82.598937 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -7.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -115.146326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.146326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.146326 (E_RNA) where: Base-Base interactions energy: -39.229 where: short stacking energy: -37.875 Base-Backbone interact. energy: -1.100 local terms energy: -74.816545 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -394.218349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.218349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.218349 (E_RNA) where: Base-Base interactions energy: -273.584 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.360 local terms energy: -120.274960 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -393.938085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.938085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.938085 (E_RNA) where: Base-Base interactions energy: -270.741 where: short stacking energy: -122.270 Base-Backbone interact. energy: -1.418 local terms energy: -121.778674 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -374.135790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.135790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135790 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.198 local terms energy: -123.975640 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -362.959479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.959479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.959479 (E_RNA) where: Base-Base interactions energy: -238.348 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.747 local terms energy: -123.864851 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -31.117 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: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -366.311799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.311799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.311799 (E_RNA) where: Base-Base interactions energy: -246.412 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.042 local terms energy: -119.857674 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -358.603363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.603363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.603363 (E_RNA) where: Base-Base interactions energy: -244.739 where: short stacking energy: -107.967 Base-Backbone interact. energy: -0.299 local terms energy: -113.565288 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.167 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -235.578065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.578065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.578065 (E_RNA) where: Base-Base interactions energy: -141.403 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.106 local terms energy: -94.068882 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -14.525 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: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -119.672842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.672842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.672842 (E_RNA) where: Base-Base interactions energy: -39.561 where: short stacking energy: -38.626 Base-Backbone interact. energy: 0.301 local terms energy: -80.412631 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -9.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -130.748269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.748269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.748269 (E_RNA) where: Base-Base interactions energy: -58.359 where: short stacking energy: -40.166 Base-Backbone interact. energy: 0.399 local terms energy: -72.787887 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -99.576466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.576466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.576466 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -22.731 Base-Backbone interact. energy: -1.499 local terms energy: -60.566754 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -388.113628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.113628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.113628 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.001 local terms energy: -121.155420 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -385.689009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.689009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689009 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.321 local terms energy: -127.927327 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -380.289629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.289629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.289629 (E_RNA) where: Base-Base interactions energy: -265.235 where: short stacking energy: -117.318 Base-Backbone interact. energy: -0.563 local terms energy: -114.492081 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -371.735172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.735172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.735172 (E_RNA) where: Base-Base interactions energy: -256.358 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.733 local terms energy: -114.644235 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -361.422927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.422927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.422927 (E_RNA) where: Base-Base interactions energy: -240.823 where: short stacking energy: -108.763 Base-Backbone interact. energy: -0.299 local terms energy: -120.301156 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -330.580257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.580257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.580257 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -94.092 Base-Backbone interact. energy: -0.079 local terms energy: -107.819716 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -261.110389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.110389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.110389 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -75.300 Base-Backbone interact. energy: -1.344 local terms energy: -93.859355 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -18.729 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: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -137.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.517759 (E_RNA) where: Base-Base interactions energy: -52.776 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.138 local terms energy: -84.603599 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -103.069850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.069850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.069850 (E_RNA) where: Base-Base interactions energy: -33.253 where: short stacking energy: -33.253 Base-Backbone interact. energy: -0.283 local terms energy: -69.533715 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -102.395476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.395476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.395476 (E_RNA) where: Base-Base interactions energy: -36.010 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.376 local terms energy: -66.009151 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -395.441329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.441329 (E_RNA) where: Base-Base interactions energy: -265.901 where: short stacking energy: -123.616 Base-Backbone interact. energy: -0.002 local terms energy: -129.538091 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -391.821906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.821906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821906 (E_RNA) where: Base-Base interactions energy: -264.305 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.530 local terms energy: -126.987299 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -37.087 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: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -376.346094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.346094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.346094 (E_RNA) where: Base-Base interactions energy: -263.658 where: short stacking energy: -119.035 Base-Backbone interact. energy: -0.000 local terms energy: -112.688096 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -12.742 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -377.169024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.169024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.169024 (E_RNA) where: Base-Base interactions energy: -250.158 where: short stacking energy: -112.987 Base-Backbone interact. energy: 0.178 local terms energy: -127.189887 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -39.476 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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -362.022667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.022667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.022667 (E_RNA) where: Base-Base interactions energy: -248.184 where: short stacking energy: -103.723 Base-Backbone interact. energy: -0.804 local terms energy: -113.034543 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -29.156 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: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -353.257398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.257398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.257398 (E_RNA) where: Base-Base interactions energy: -243.348 where: short stacking energy: -92.988 Base-Backbone interact. energy: -0.590 local terms energy: -109.319447 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -275.585911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.585911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.585911 (E_RNA) where: Base-Base interactions energy: -179.189 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.672 local terms energy: -95.724427 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -120.884304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.884304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.884304 (E_RNA) where: Base-Base interactions energy: -48.871 where: short stacking energy: -45.962 Base-Backbone interact. energy: -0.397 local terms energy: -71.615695 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -124.480588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.480588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.480588 (E_RNA) where: Base-Base interactions energy: -38.471 where: short stacking energy: -36.236 Base-Backbone interact. energy: -1.246 local terms energy: -84.763561 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -116.913656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.913656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.913656 (E_RNA) where: Base-Base interactions energy: -48.006 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.230 local terms energy: -68.677906 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -6.861 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: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -390.270503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.270503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.270503 (E_RNA) where: Base-Base interactions energy: -274.290 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.037 local terms energy: -115.942931 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -380.352244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.352244 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.108 local terms energy: -111.862122 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -369.448138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.448138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.448138 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -106.585 Base-Backbone interact. energy: -0.795 local terms energy: -118.447041 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -33.989 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: 268 Temperature: 1.050000 Total energy: -368.357361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.357361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.357361 (E_RNA) where: Base-Base interactions energy: -252.584 where: short stacking energy: -112.697 Base-Backbone interact. energy: -0.312 local terms energy: -115.461629 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -378.817077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.817077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.817077 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.331 local terms energy: -115.948158 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -362.092824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.092824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.092824 (E_RNA) where: Base-Base interactions energy: -254.081 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.071 local terms energy: -107.940191 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -261.684850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.684850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.684850 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.374 local terms energy: -79.604951 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -9.431 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: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -122.977210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.977210 (E_RNA) where: Base-Base interactions energy: -49.257 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.106 local terms energy: -73.613988 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -2.266 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -118.254022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.254022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.254022 (E_RNA) where: Base-Base interactions energy: -40.160 where: short stacking energy: -38.587 Base-Backbone interact. energy: -1.526 local terms energy: -76.567706 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -102.654484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.654484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.654484 (E_RNA) where: Base-Base interactions energy: -42.799 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.311 local terms energy: -59.544383 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -396.471191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.471191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.471191 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -127.456 Base-Backbone interact. energy: -0.008 local terms energy: -117.125492 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -385.364755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.364755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.364755 (E_RNA) where: Base-Base interactions energy: -262.485 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.032 local terms energy: -122.847701 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -39.117 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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -380.300930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.300930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.300930 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -121.391 Base-Backbone interact. energy: -0.858 local terms energy: -115.845669 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -37.496 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -368.424297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.424297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.424297 (E_RNA) where: Base-Base interactions energy: -249.489 where: short stacking energy: -112.742 Base-Backbone interact. energy: -0.928 local terms energy: -118.006876 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.875 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -357.541549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.541549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.541549 (E_RNA) where: Base-Base interactions energy: -247.107 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.901 local terms energy: -109.532654 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -360.470514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.470514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.470514 (E_RNA) where: Base-Base interactions energy: -248.980 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.352 local terms energy: -111.137767 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -27.915 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: 269 Temperature: 1.200000 Total energy: -300.603154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.603154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.603154 (E_RNA) where: Base-Base interactions energy: -204.127 where: short stacking energy: -89.129 Base-Backbone interact. energy: -1.432 local terms energy: -95.044821 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -21.900 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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -131.528596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.528596 (E_RNA) where: Base-Base interactions energy: -53.634 where: short stacking energy: -53.634 Base-Backbone interact. energy: -0.303 local terms energy: -77.592073 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -11.357 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -104.379101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.379101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.379101 (E_RNA) where: Base-Base interactions energy: -40.661 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.513 local terms energy: -63.204513 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -2.684 tors. eta vs tors. theta energy: 4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -116.100968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.100968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.100968 (E_RNA) where: Base-Base interactions energy: -42.982 where: short stacking energy: -36.076 Base-Backbone interact. energy: -0.659 local terms energy: -72.459875 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -11.180 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: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -403.834529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.834529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.834529 (E_RNA) where: Base-Base interactions energy: -279.432 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.008 local terms energy: -124.393942 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -390.557956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.557956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.557956 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -116.575 Base-Backbone interact. energy: 0.368 local terms energy: -128.213283 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -40.135 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: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -373.859702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.859702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.859702 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -114.321 Base-Backbone interact. energy: -0.179 local terms energy: -118.802878 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -369.106923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.106923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.106923 (E_RNA) where: Base-Base interactions energy: -247.713 where: short stacking energy: -119.253 Base-Backbone interact. energy: -0.085 local terms energy: -121.308415 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -359.807483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.807483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.807483 (E_RNA) where: Base-Base interactions energy: -252.949 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.073 local terms energy: -106.785230 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -363.357590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.357590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.357590 (E_RNA) where: Base-Base interactions energy: -246.442 where: short stacking energy: -111.159 Base-Backbone interact. energy: 0.105 local terms energy: -117.019943 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.342 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: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -288.321011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.321011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.321011 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.718 local terms energy: -98.209285 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -22.669 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: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -133.833515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.833515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.833515 (E_RNA) where: Base-Base interactions energy: -56.021 where: short stacking energy: -53.052 Base-Backbone interact. energy: 4.216 local terms energy: -82.029022 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -116.797825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.797825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.797825 (E_RNA) where: Base-Base interactions energy: -43.783 where: short stacking energy: -37.076 Base-Backbone interact. energy: -0.289 local terms energy: -72.725794 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -100.536224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.536224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.536224 (E_RNA) where: Base-Base interactions energy: -26.527 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.263 local terms energy: -73.746361 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: 0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -397.014819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.014819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.014819 (E_RNA) where: Base-Base interactions energy: -272.564 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.003 local terms energy: -124.448172 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -393.323494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.323494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.323494 (E_RNA) where: Base-Base interactions energy: -262.008 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.025 local terms energy: -131.290377 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.540 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: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -370.170188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.170188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.170188 (E_RNA) where: Base-Base interactions energy: -251.017 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.009 local terms energy: -119.143784 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -15.625 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -376.452927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452927 (E_RNA) where: Base-Base interactions energy: -257.810 where: short stacking energy: -117.767 Base-Backbone interact. energy: -1.030 local terms energy: -117.613603 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -32.653 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -371.317503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.317503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.317503 (E_RNA) where: Base-Base interactions energy: -242.735 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.592 local terms energy: -127.989906 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.061 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -346.670061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.670061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.670061 (E_RNA) where: Base-Base interactions energy: -230.177 where: short stacking energy: -101.028 Base-Backbone interact. energy: -0.188 local terms energy: -116.305226 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -281.287101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.287101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.287101 (E_RNA) where: Base-Base interactions energy: -183.324 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.630 local terms energy: -97.332868 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -24.428 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: 271 Temperature: 1.250000 Total energy: -108.959429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.959429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.959429 (E_RNA) where: Base-Base interactions energy: -41.046 where: short stacking energy: -24.065 Base-Backbone interact. energy: -0.280 local terms energy: -67.633822 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: 3.159 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -114.553122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.553122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.553122 (E_RNA) where: Base-Base interactions energy: -41.497 where: short stacking energy: -41.497 Base-Backbone interact. energy: 0.500 local terms energy: -73.556670 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -105.729557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729557 (E_RNA) where: Base-Base interactions energy: -41.688 where: short stacking energy: -37.366 Base-Backbone interact. energy: -0.959 local terms energy: -63.082861 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -2.146 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -394.759687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.759687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759687 (E_RNA) where: Base-Base interactions energy: -268.213 where: short stacking energy: -123.261 Base-Backbone interact. energy: 0.348 local terms energy: -126.895443 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -38.976 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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -388.809491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.809491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.809491 (E_RNA) where: Base-Base interactions energy: -265.987 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.004 local terms energy: -122.818306 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -373.445558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.445558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.445558 (E_RNA) where: Base-Base interactions energy: -250.116 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.242 local terms energy: -123.087347 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -382.403874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.403874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403874 (E_RNA) where: Base-Base interactions energy: -256.554 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.436 local terms energy: -125.413764 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -362.975630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.975630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.975630 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -116.088 Base-Backbone interact. energy: 0.455 local terms energy: -107.236285 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -35.225 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: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -305.446872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.446872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446872 (E_RNA) where: Base-Base interactions energy: -215.813 where: short stacking energy: -94.263 Base-Backbone interact. energy: -0.036 local terms energy: -89.597185 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -286.787483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.787483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.787483 (E_RNA) where: Base-Base interactions energy: -183.489 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.523 local terms energy: -102.775091 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -24.852 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -129.076569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.076569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.076569 (E_RNA) where: Base-Base interactions energy: -58.949 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.092 local terms energy: -70.036436 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -6.448 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: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -107.933360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.933360 (E_RNA) where: Base-Base interactions energy: -34.095 where: short stacking energy: -34.374 Base-Backbone interact. energy: -0.593 local terms energy: -73.244582 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -111.008917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.008917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.008917 (E_RNA) where: Base-Base interactions energy: -35.807 where: short stacking energy: -34.324 Base-Backbone interact. energy: -0.305 local terms energy: -74.896963 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -394.121382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.121382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.121382 (E_RNA) where: Base-Base interactions energy: -263.076 where: short stacking energy: -123.020 Base-Backbone interact. energy: -0.176 local terms energy: -130.868443 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -21.246 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -386.167790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.167790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.167790 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.836 local terms energy: -121.899524 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -381.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.925165 (E_RNA) where: Base-Base interactions energy: -255.841 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.021 local terms energy: -126.062513 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.254 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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -371.262718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.262718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.262718 (E_RNA) where: Base-Base interactions energy: -255.893 where: short stacking energy: -119.480 Base-Backbone interact. energy: -0.018 local terms energy: -115.352145 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -364.458703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.458703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.458703 (E_RNA) where: Base-Base interactions energy: -248.191 where: short stacking energy: -110.159 Base-Backbone interact. energy: -0.784 local terms energy: -115.483460 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -36.511 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -272.848297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.848297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.848297 (E_RNA) where: Base-Base interactions energy: -175.208 where: short stacking energy: -75.621 Base-Backbone interact. energy: 0.206 local terms energy: -97.846085 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -303.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730712 (E_RNA) where: Base-Base interactions energy: -205.944 where: short stacking energy: -85.890 Base-Backbone interact. energy: -0.736 local terms energy: -97.051034 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -23.712 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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -143.333259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.333259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.333259 (E_RNA) where: Base-Base interactions energy: -58.933 where: short stacking energy: -39.466 Base-Backbone interact. energy: -0.010 local terms energy: -84.390140 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -121.383883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.383883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.383883 (E_RNA) where: Base-Base interactions energy: -49.887 where: short stacking energy: -44.662 Base-Backbone interact. energy: 0.571 local terms energy: -72.068319 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -7.269 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -110.682056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.682056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.682056 (E_RNA) where: Base-Base interactions energy: -41.557 where: short stacking energy: -21.852 Base-Backbone interact. energy: 3.218 local terms energy: -72.343126 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -393.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645342 (E_RNA) where: Base-Base interactions energy: -265.588 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.021 local terms energy: -128.036773 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -372.030515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.030515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.030515 (E_RNA) where: Base-Base interactions energy: -250.514 where: short stacking energy: -106.169 Base-Backbone interact. energy: -0.032 local terms energy: -121.484587 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -373.654886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.654886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.654886 (E_RNA) where: Base-Base interactions energy: -250.852 where: short stacking energy: -106.645 Base-Backbone interact. energy: -1.093 local terms energy: -121.709820 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -372.742120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.742120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.742120 (E_RNA) where: Base-Base interactions energy: -253.665 where: short stacking energy: -111.970 Base-Backbone interact. energy: -1.016 local terms energy: -118.061144 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.998 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -360.350886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.350886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.350886 (E_RNA) where: Base-Base interactions energy: -240.167 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.303 local terms energy: -119.880370 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.775 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -282.272713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.272713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.272713 (E_RNA) where: Base-Base interactions energy: -186.805 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.624 local terms energy: -94.842954 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -24.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -323.161226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.161226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.161226 (E_RNA) where: Base-Base interactions energy: -222.286 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.856 local terms energy: -100.018906 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -120.222118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.222118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.222118 (E_RNA) where: Base-Base interactions energy: -42.313 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.777 local terms energy: -77.132005 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -132.006589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.006589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.006589 (E_RNA) where: Base-Base interactions energy: -58.932 where: short stacking energy: -47.276 Base-Backbone interact. energy: 0.609 local terms energy: -73.684189 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -116.695778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.695778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.695778 (E_RNA) where: Base-Base interactions energy: -40.256 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.672 local terms energy: -75.767717 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -12.501 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -386.477598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.477598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477598 (E_RNA) where: Base-Base interactions energy: -267.014 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.167 local terms energy: -119.296073 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -390.917415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.917415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917415 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.062 local terms energy: -128.735445 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -370.277080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.277080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.277080 (E_RNA) where: Base-Base interactions energy: -250.431 where: short stacking energy: -105.765 Base-Backbone interact. energy: -0.934 local terms energy: -118.911755 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -365.326889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.326889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.326889 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.004 local terms energy: -122.853845 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -362.734876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.734876 (E_RNA) where: Base-Base interactions energy: -250.343 where: short stacking energy: -115.857 Base-Backbone interact. energy: -0.007 local terms energy: -112.384827 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -320.634104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.634104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.634104 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.464 local terms energy: -99.473119 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -285.024885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.024885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.024885 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -84.217 Base-Backbone interact. energy: -0.658 local terms energy: -88.606371 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -24.240 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: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -109.548732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.548732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.548732 (E_RNA) where: Base-Base interactions energy: -39.187 where: short stacking energy: -36.105 Base-Backbone interact. energy: 0.105 local terms energy: -70.466734 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -10.968 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: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -110.717446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.717446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.717446 (E_RNA) where: Base-Base interactions energy: -46.257 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.327 local terms energy: -64.134273 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -4.344 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -123.509829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.509829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.509829 (E_RNA) where: Base-Base interactions energy: -56.117 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.241 local terms energy: -67.152235 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -2.520 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: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -397.398835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.398835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.398835 (E_RNA) where: Base-Base interactions energy: -267.113 where: short stacking energy: -118.614 Base-Backbone interact. energy: -0.761 local terms energy: -129.524913 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -386.937548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.937548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937548 (E_RNA) where: Base-Base interactions energy: -259.815 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.395 local terms energy: -126.727455 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -377.834597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.834597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.834597 (E_RNA) where: Base-Base interactions energy: -255.723 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.743 local terms energy: -121.369422 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -369.859353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.859353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.859353 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -101.946 Base-Backbone interact. energy: -0.152 local terms energy: -124.512619 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -349.049098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.049098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.049098 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -108.459 Base-Backbone interact. energy: -0.044 local terms energy: -105.659152 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.238 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -324.606344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.606344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.606344 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -88.158 Base-Backbone interact. energy: -0.730 local terms energy: -105.703362 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -290.894633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.894633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.894633 (E_RNA) where: Base-Base interactions energy: -184.369 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.717 local terms energy: -105.808255 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -120.392304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.392304 (E_RNA) where: Base-Base interactions energy: -46.211 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.116 local terms energy: -74.064754 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -160.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.429895 (E_RNA) where: Base-Base interactions energy: -97.909 where: short stacking energy: -52.232 Base-Backbone interact. energy: -0.456 local terms energy: -62.064782 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -2.181 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: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -104.298127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.298127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.298127 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -30.568 Base-Backbone interact. energy: -0.472 local terms energy: -65.111198 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -391.780222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.780222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.780222 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.019 local terms energy: -126.868965 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -382.335953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.335953 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.021 local terms energy: -116.611272 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -373.272478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.272478 (E_RNA) where: Base-Base interactions energy: -249.277 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.201 local terms energy: -123.794995 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -30.911 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: 277 Temperature: 1.050000 Total energy: -359.071245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.071245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.071245 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.149 local terms energy: -111.071433 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.525 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -365.018106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.018106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.018106 (E_RNA) where: Base-Base interactions energy: -253.569 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.317 local terms energy: -111.132258 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -318.309493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.309493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.309493 (E_RNA) where: Base-Base interactions energy: -220.580 where: short stacking energy: -88.283 Base-Backbone interact. energy: -0.407 local terms energy: -97.322165 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -354.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.031427 (E_RNA) where: Base-Base interactions energy: -242.220 where: short stacking energy: -110.744 Base-Backbone interact. energy: -0.475 local terms energy: -111.336695 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -168.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.593430 (E_RNA) where: Base-Base interactions energy: -93.793 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.216 local terms energy: -74.585343 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -6.924 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -108.775023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.775023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.775023 (E_RNA) where: Base-Base interactions energy: -42.597 where: short stacking energy: -40.697 Base-Backbone interact. energy: 0.365 local terms energy: -66.542180 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -8.245 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -122.938098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.938098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.938098 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.834 local terms energy: -67.636871 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -393.792265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.792265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.792265 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -118.787 Base-Backbone interact. energy: -0.432 local terms energy: -127.006760 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -390.034318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034318 (E_RNA) where: Base-Base interactions energy: -267.582 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.620 local terms energy: -121.831983 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -377.989359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989359 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.242 local terms energy: -124.641448 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -16.617 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: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -378.235137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.235137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.235137 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -115.843 Base-Backbone interact. energy: -0.606 local terms energy: -120.371885 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -36.322 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -357.709663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.709663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.709663 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.692 local terms energy: -110.699409 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -32.937 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: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -303.645684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.645684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645684 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -81.406 Base-Backbone interact. energy: 0.835 local terms energy: -109.159579 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -349.455428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.455428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.455428 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -104.472 Base-Backbone interact. energy: -0.012 local terms energy: -109.748561 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -189.830163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.830163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.830163 (E_RNA) where: Base-Base interactions energy: -112.226 where: short stacking energy: -58.332 Base-Backbone interact. energy: -0.240 local terms energy: -77.363911 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -10.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -103.558264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.558264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.558264 (E_RNA) where: Base-Base interactions energy: -33.711 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.260 local terms energy: -69.587202 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -101.563444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.563444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.563444 (E_RNA) where: Base-Base interactions energy: -45.556 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.253 local terms energy: -55.755026 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: 5.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -400.386789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.386789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386789 (E_RNA) where: Base-Base interactions energy: -278.703 where: short stacking energy: -126.976 Base-Backbone interact. energy: 2.472 local terms energy: -124.156644 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -383.872128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.872128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.872128 (E_RNA) where: Base-Base interactions energy: -257.526 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.130 local terms energy: -126.216206 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -379.553442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.553442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.553442 (E_RNA) where: Base-Base interactions energy: -259.054 where: short stacking energy: -119.323 Base-Backbone interact. energy: -0.089 local terms energy: -120.411208 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -19.843 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -384.555088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.555088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.555088 (E_RNA) where: Base-Base interactions energy: -264.818 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.012 local terms energy: -119.725510 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -34.844 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: 5, replica: 1 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -363.535134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535134 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.010 local terms energy: -118.425241 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -360.239091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.239091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.239091 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -109.783 Base-Backbone interact. energy: -0.037 local terms energy: -110.425794 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -311.847088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.847088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.847088 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -79.828 Base-Backbone interact. energy: -0.113 local terms energy: -95.837031 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -190.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.236559 (E_RNA) where: Base-Base interactions energy: -114.362 where: short stacking energy: -51.500 Base-Backbone interact. energy: -0.138 local terms energy: -75.736670 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -107.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.621013 (E_RNA) where: Base-Base interactions energy: -31.892 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.268 local terms energy: -75.461699 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -19.070 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -112.647945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.647945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.647945 (E_RNA) where: Base-Base interactions energy: -44.473 where: short stacking energy: -40.800 Base-Backbone interact. energy: -0.967 local terms energy: -67.208046 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -392.237761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.237761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237761 (E_RNA) where: Base-Base interactions energy: -263.192 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.655 local terms energy: -128.390730 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -388.323670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.323670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.323670 (E_RNA) where: Base-Base interactions energy: -261.266 where: short stacking energy: -123.632 Base-Backbone interact. energy: -0.125 local terms energy: -126.931929 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -20.670 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -383.284416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.284416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.284416 (E_RNA) where: Base-Base interactions energy: -259.457 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.309 local terms energy: -123.518128 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -380.629776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.629776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.629776 (E_RNA) where: Base-Base interactions energy: -257.377 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.065 local terms energy: -123.188441 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -356.351125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351125 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.309 local terms energy: -111.519200 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -336.919606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.919606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.919606 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.643 local terms energy: -107.592848 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -270.882436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.882436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.882436 (E_RNA) where: Base-Base interactions energy: -178.221 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.231 local terms energy: -92.430344 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -22.061 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: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -190.888109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.888109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.888109 (E_RNA) where: Base-Base interactions energy: -103.438 where: short stacking energy: -62.638 Base-Backbone interact. energy: -0.221 local terms energy: -87.228788 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -105.213494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.213494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.213494 (E_RNA) where: Base-Base interactions energy: -29.789 where: short stacking energy: -23.613 Base-Backbone interact. energy: -0.825 local terms energy: -74.600064 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -14.711 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: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -107.344231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.344231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.344231 (E_RNA) where: Base-Base interactions energy: -37.953 where: short stacking energy: -31.814 Base-Backbone interact. energy: 1.016 local terms energy: -70.407684 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -391.932669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.932669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.932669 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -117.762 Base-Backbone interact. energy: -1.111 local terms energy: -125.249153 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -388.804077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.804077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.804077 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -117.416 Base-Backbone interact. energy: -1.167 local terms energy: -121.305524 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -380.358688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358688 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -117.305 Base-Backbone interact. energy: -0.150 local terms energy: -122.299710 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -372.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.462295 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.179 local terms energy: -121.041731 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -359.446487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.446487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446487 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -103.618 Base-Backbone interact. energy: -0.282 local terms energy: -115.458986 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -20.152 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: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -319.581442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.581442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.581442 (E_RNA) where: Base-Base interactions energy: -201.356 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.044 local terms energy: -118.181264 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -294.702273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.702273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.702273 (E_RNA) where: Base-Base interactions energy: -200.552 where: short stacking energy: -91.833 Base-Backbone interact. energy: -0.200 local terms energy: -93.950179 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -129.805463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.805463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.805463 (E_RNA) where: Base-Base interactions energy: -65.751 where: short stacking energy: -33.924 Base-Backbone interact. energy: -0.205 local terms energy: -63.849194 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -179.025946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.025946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.025946 (E_RNA) where: Base-Base interactions energy: -90.119 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.223 local terms energy: -88.684264 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -12.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -99.209092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.209092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.209092 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -32.452 Base-Backbone interact. energy: -0.216 local terms energy: -60.818594 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -385.180272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.180272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.180272 (E_RNA) where: Base-Base interactions energy: -261.351 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.072 local terms energy: -123.757344 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -20.315 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -379.704236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.704236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.704236 (E_RNA) where: Base-Base interactions energy: -253.324 where: short stacking energy: -117.577 Base-Backbone interact. energy: -1.031 local terms energy: -125.349614 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -373.175617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.175617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.175617 (E_RNA) where: Base-Base interactions energy: -252.344 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.004 local terms energy: -120.827611 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -382.331848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.331848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.331848 (E_RNA) where: Base-Base interactions energy: -263.207 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.380 local terms energy: -118.744995 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.720 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: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -353.851209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.851209 (E_RNA) where: Base-Base interactions energy: -235.012 where: short stacking energy: -103.639 Base-Backbone interact. energy: -0.603 local terms energy: -118.236247 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -341.621065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.621065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621065 (E_RNA) where: Base-Base interactions energy: -237.796 where: short stacking energy: -102.501 Base-Backbone interact. energy: 0.222 local terms energy: -104.046114 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -26.957 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: 282 Temperature: 1.200000 Total energy: -286.388318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.388318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.388318 (E_RNA) where: Base-Base interactions energy: -196.055 where: short stacking energy: -82.168 Base-Backbone interact. energy: -1.761 local terms energy: -88.572212 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -157.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.124626 (E_RNA) where: Base-Base interactions energy: -85.295 where: short stacking energy: -48.325 Base-Backbone interact. energy: -0.182 local terms energy: -71.646853 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -173.905427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.905427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.905427 (E_RNA) where: Base-Base interactions energy: -86.707 where: short stacking energy: -42.980 Base-Backbone interact. energy: -0.397 local terms energy: -86.801851 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -5.848 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -102.478633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.478633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478633 (E_RNA) where: Base-Base interactions energy: -32.821 where: short stacking energy: -28.053 Base-Backbone interact. energy: 0.530 local terms energy: -70.188385 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -391.053156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.053156 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.097 local terms energy: -125.032651 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -21.301 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -384.655421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.655421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.655421 (E_RNA) where: Base-Base interactions energy: -256.493 where: short stacking energy: -110.928 Base-Backbone interact. energy: -0.007 local terms energy: -128.154663 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -378.925653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.925653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.925653 (E_RNA) where: Base-Base interactions energy: -254.989 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.010 local terms energy: -123.927065 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -372.098051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.098051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.098051 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -113.239 Base-Backbone interact. energy: -1.993 local terms energy: -119.092027 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -350.681048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.681048 (E_RNA) where: Base-Base interactions energy: -240.215 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.286 local terms energy: -110.179313 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -30.573 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -357.881591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.881591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.881591 (E_RNA) where: Base-Base interactions energy: -234.130 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.012 local terms energy: -123.739678 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -265.306899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.306899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.306899 (E_RNA) where: Base-Base interactions energy: -168.282 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.335 local terms energy: -96.690030 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -15.272 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -173.364013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.364013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.364013 (E_RNA) where: Base-Base interactions energy: -105.732 where: short stacking energy: -50.705 Base-Backbone interact. energy: 0.593 local terms energy: -68.225018 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -5.433 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: 283 Temperature: 1.300000 Total energy: -180.287141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.287141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.287141 (E_RNA) where: Base-Base interactions energy: -104.532 where: short stacking energy: -56.515 Base-Backbone interact. energy: -1.113 local terms energy: -74.642451 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -9.707 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: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -103.621837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.621837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.621837 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.179 local terms energy: -60.495558 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -5.055 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -2.435 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -398.380358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.380358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.380358 (E_RNA) where: Base-Base interactions energy: -272.497 where: short stacking energy: -120.074 Base-Backbone interact. energy: -0.001 local terms energy: -125.883146 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -37.661 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: 284 Temperature: 0.950000 Total energy: -378.049350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.049350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.049350 (E_RNA) where: Base-Base interactions energy: -263.626 where: short stacking energy: -115.163 Base-Backbone interact. energy: -0.065 local terms energy: -114.358889 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -356.712324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.712324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.712324 (E_RNA) where: Base-Base interactions energy: -241.514 where: short stacking energy: -101.730 Base-Backbone interact. energy: -0.137 local terms energy: -115.061151 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -366.291326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.291326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.291326 (E_RNA) where: Base-Base interactions energy: -250.327 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.194 local terms energy: -115.769879 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -360.615494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.615494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.615494 (E_RNA) where: Base-Base interactions energy: -240.918 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.387 local terms energy: -119.310302 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -337.724970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.724970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.724970 (E_RNA) where: Base-Base interactions energy: -236.255 where: short stacking energy: -87.842 Base-Backbone interact. energy: 0.054 local terms energy: -101.524208 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.839 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -255.318204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.318204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.318204 (E_RNA) where: Base-Base interactions energy: -165.473 where: short stacking energy: -62.303 Base-Backbone interact. energy: 1.001 local terms energy: -90.846714 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -10.121 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: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -177.878092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.878092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.878092 (E_RNA) where: Base-Base interactions energy: -98.825 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.386 local terms energy: -78.667185 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -9.048 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: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -201.821535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.821535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.821535 (E_RNA) where: Base-Base interactions energy: -130.208 where: short stacking energy: -48.948 Base-Backbone interact. energy: 0.153 local terms energy: -71.766665 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -11.768 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: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -112.491607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.491607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.491607 (E_RNA) where: Base-Base interactions energy: -38.812 where: short stacking energy: -30.224 Base-Backbone interact. energy: -0.112 local terms energy: -73.567604 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: 0.510 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: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -385.509684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.509684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509684 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -120.022 Base-Backbone interact. energy: 0.033 local terms energy: -119.352872 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -398.908946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.908946 (E_RNA) where: Base-Base interactions energy: -272.484 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.053 local terms energy: -126.372135 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -370.381021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.381021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.381021 (E_RNA) where: Base-Base interactions energy: -256.838 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.579 local terms energy: -112.964147 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -372.638161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638161 (E_RNA) where: Base-Base interactions energy: -258.055 where: short stacking energy: -125.242 Base-Backbone interact. energy: -1.225 local terms energy: -113.357717 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.334 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -361.530062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.530062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.530062 (E_RNA) where: Base-Base interactions energy: -246.505 where: short stacking energy: -105.387 Base-Backbone interact. energy: 0.605 local terms energy: -115.629894 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.373 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -352.704892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704892 (E_RNA) where: Base-Base interactions energy: -242.267 where: short stacking energy: -101.997 Base-Backbone interact. energy: 0.248 local terms energy: -110.685909 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -249.220577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.220577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.220577 (E_RNA) where: Base-Base interactions energy: -156.710 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.790 local terms energy: -91.720200 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -200.506426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.506426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.506426 (E_RNA) where: Base-Base interactions energy: -126.713 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.579 local terms energy: -73.214963 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -179.595309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.595309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.595309 (E_RNA) where: Base-Base interactions energy: -100.968 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.192 local terms energy: -78.434699 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -6.431 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -122.559959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.559959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.559959 (E_RNA) where: Base-Base interactions energy: -44.231 where: short stacking energy: -37.197 Base-Backbone interact. energy: -0.009 local terms energy: -78.319054 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -386.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.300931 (E_RNA) where: Base-Base interactions energy: -260.052 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.059 local terms energy: -126.190268 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -388.442032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.442032 (E_RNA) where: Base-Base interactions energy: -272.706 where: short stacking energy: -117.187 Base-Backbone interact. energy: 0.817 local terms energy: -116.553373 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -33.994 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -365.513040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.513040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.513040 (E_RNA) where: Base-Base interactions energy: -246.449 where: short stacking energy: -103.501 Base-Backbone interact. energy: -0.006 local terms energy: -119.058488 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -372.173183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.173183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.173183 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -107.957 Base-Backbone interact. energy: 0.747 local terms energy: -116.991402 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -33.456 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: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -365.642038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.642038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.642038 (E_RNA) where: Base-Base interactions energy: -253.208 where: short stacking energy: -104.954 Base-Backbone interact. energy: -0.955 local terms energy: -111.478702 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.230 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -347.716750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.716750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.716750 (E_RNA) where: Base-Base interactions energy: -235.018 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.075 local terms energy: -112.624474 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -11.451 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -224.647473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.647473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.647473 (E_RNA) where: Base-Base interactions energy: -139.090 where: short stacking energy: -59.030 Base-Backbone interact. energy: -0.403 local terms energy: -85.155342 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -12.709 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: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -233.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908595 (E_RNA) where: Base-Base interactions energy: -150.220 where: short stacking energy: -67.289 Base-Backbone interact. energy: -1.021 local terms energy: -82.667757 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -110.628529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.628529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.628529 (E_RNA) where: Base-Base interactions energy: -38.079 where: short stacking energy: -31.579 Base-Backbone interact. energy: 0.813 local terms energy: -73.363281 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -176.291968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.291968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.291968 (E_RNA) where: Base-Base interactions energy: -101.032 where: short stacking energy: -49.215 Base-Backbone interact. energy: -1.251 local terms energy: -74.008816 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -393.199989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.199989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.199989 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -123.739 Base-Backbone interact. energy: -0.629 local terms energy: -123.911998 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -386.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.543015 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -120.491 Base-Backbone interact. energy: -0.005 local terms energy: -123.774776 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -33.914 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -373.409396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.409396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.409396 (E_RNA) where: Base-Base interactions energy: -252.008 where: short stacking energy: -117.469 Base-Backbone interact. energy: -0.003 local terms energy: -121.399024 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -367.094044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.094044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094044 (E_RNA) where: Base-Base interactions energy: -250.162 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.001 local terms energy: -116.930868 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -22.812 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -375.506141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506141 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.006 local terms energy: -118.023448 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -353.940822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.940822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.940822 (E_RNA) where: Base-Base interactions energy: -231.286 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.011 local terms energy: -122.643885 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -216.790590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.790590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.790590 (E_RNA) where: Base-Base interactions energy: -132.209 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.900 local terms energy: -83.681448 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -250.935028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.935028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.935028 (E_RNA) where: Base-Base interactions energy: -160.144 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.763 local terms energy: -90.028099 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -110.784514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.784514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.784514 (E_RNA) where: Base-Base interactions energy: -31.492 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.069 local terms energy: -79.223584 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: 2.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -122.857714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.857714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.857714 (E_RNA) where: Base-Base interactions energy: -44.577 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.330 local terms energy: -77.951026 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -393.842996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.842996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.842996 (E_RNA) where: Base-Base interactions energy: -261.997 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.364 local terms energy: -131.481211 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -379.459829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.459829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459829 (E_RNA) where: Base-Base interactions energy: -254.644 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.026 local terms energy: -124.790481 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -17.270 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -369.783356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.783356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.783356 (E_RNA) where: Base-Base interactions energy: -245.489 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.306 local terms energy: -123.988037 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -375.877250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.877250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.877250 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -111.888 Base-Backbone interact. energy: -0.764 local terms energy: -113.830484 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.360 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: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -350.974914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.974914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.974914 (E_RNA) where: Base-Base interactions energy: -237.586 where: short stacking energy: -103.961 Base-Backbone interact. energy: -0.274 local terms energy: -113.114961 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -350.080985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.080985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.080985 (E_RNA) where: Base-Base interactions energy: -239.175 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.519 local terms energy: -110.387491 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -32.266 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: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -257.328383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.328383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.328383 (E_RNA) where: Base-Base interactions energy: -175.715 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.765 local terms energy: -80.848559 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -15.064 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -211.724006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.724006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.724006 (E_RNA) where: Base-Base interactions energy: -130.822 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.109 local terms energy: -80.792326 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -115.863713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.863713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.863713 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.549 local terms energy: -76.321085 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -116.563109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.563109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.563109 (E_RNA) where: Base-Base interactions energy: -46.156 where: short stacking energy: -41.424 Base-Backbone interact. energy: 0.977 local terms energy: -71.384006 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -394.938328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.938328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.938328 (E_RNA) where: Base-Base interactions energy: -272.224 where: short stacking energy: -116.744 Base-Backbone interact. energy: 0.418 local terms energy: -123.132080 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -386.720264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.720264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.720264 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.122 local terms energy: -130.530579 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.164 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -364.060183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.060183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.060183 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.185 local terms energy: -110.102892 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -374.001624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.001624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.001624 (E_RNA) where: Base-Base interactions energy: -259.307 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.010 local terms energy: -114.684267 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -35.414 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: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -373.169699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.169699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.169699 (E_RNA) where: Base-Base interactions energy: -253.433 where: short stacking energy: -108.508 Base-Backbone interact. energy: -0.622 local terms energy: -119.115118 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -346.055768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.055768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.055768 (E_RNA) where: Base-Base interactions energy: -236.448 where: short stacking energy: -106.465 Base-Backbone interact. energy: 0.110 local terms energy: -109.717412 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -29.862 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: 289 Temperature: 1.200000 Total energy: -260.933731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.933731 (E_RNA) where: Base-Base interactions energy: -169.354 where: short stacking energy: -72.852 Base-Backbone interact. energy: -1.310 local terms energy: -90.269673 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -18.011 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -214.643422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.643422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.643422 (E_RNA) where: Base-Base interactions energy: -125.974 where: short stacking energy: -58.257 Base-Backbone interact. energy: -1.351 local terms energy: -87.318341 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -108.607953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.607953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.607953 (E_RNA) where: Base-Base interactions energy: -38.652 where: short stacking energy: -32.653 Base-Backbone interact. energy: -0.306 local terms energy: -69.649483 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -5.007 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -95.784250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.784250 (E_RNA) where: Base-Base interactions energy: -31.851 where: short stacking energy: -30.153 Base-Backbone interact. energy: 0.118 local terms energy: -64.050788 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: 1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -398.931312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.931312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.931312 (E_RNA) where: Base-Base interactions energy: -265.609 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.755 local terms energy: -132.566900 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.935 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -393.092450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092450 (E_RNA) where: Base-Base interactions energy: -268.552 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.595 local terms energy: -123.945036 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -370.453799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.453799 (E_RNA) where: Base-Base interactions energy: -255.859 where: short stacking energy: -109.095 Base-Backbone interact. energy: -0.024 local terms energy: -114.570463 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -366.808441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.808441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.808441 (E_RNA) where: Base-Base interactions energy: -252.851 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.007 local terms energy: -113.949944 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -366.639325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.639325 (E_RNA) where: Base-Base interactions energy: -253.294 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.011 local terms energy: -113.334732 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -354.912679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.912679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.912679 (E_RNA) where: Base-Base interactions energy: -240.302 where: short stacking energy: -104.028 Base-Backbone interact. energy: -0.021 local terms energy: -114.588879 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -233.234764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.234764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.234764 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.631 local terms energy: -89.421015 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -263.571776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.571776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.571776 (E_RNA) where: Base-Base interactions energy: -165.923 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.993 local terms energy: -96.655411 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -8.206 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -122.526109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.526109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.526109 (E_RNA) where: Base-Base interactions energy: -52.727 where: short stacking energy: -37.308 Base-Backbone interact. energy: -1.133 local terms energy: -68.666129 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -3.211 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -118.635710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.635710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.635710 (E_RNA) where: Base-Base interactions energy: -44.918 where: short stacking energy: -43.053 Base-Backbone interact. energy: 0.346 local terms energy: -74.064271 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -393.118230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118230 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -127.257 Base-Backbone interact. energy: -0.175 local terms energy: -121.393464 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -385.100266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.100266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.100266 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.719 local terms energy: -123.140148 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -380.193359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.193359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.193359 (E_RNA) where: Base-Base interactions energy: -253.610 where: short stacking energy: -103.866 Base-Backbone interact. energy: -2.219 local terms energy: -124.363883 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -19.255 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -372.530773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.530773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.530773 (E_RNA) where: Base-Base interactions energy: -250.584 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.084 local terms energy: -121.862600 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -32.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -359.094284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.094284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.094284 (E_RNA) where: Base-Base interactions energy: -247.346 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.069 local terms energy: -111.680048 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -336.271708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.271708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271708 (E_RNA) where: Base-Base interactions energy: -225.155 where: short stacking energy: -98.963 Base-Backbone interact. energy: -0.011 local terms energy: -111.106444 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -236.644665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.644665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644665 (E_RNA) where: Base-Base interactions energy: -140.610 where: short stacking energy: -62.085 Base-Backbone interact. energy: 0.560 local terms energy: -96.593703 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -11.848 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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -265.469572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.469572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.469572 (E_RNA) where: Base-Base interactions energy: -181.970 where: short stacking energy: -69.036 Base-Backbone interact. energy: 0.982 local terms energy: -84.481617 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -124.987128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.987128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.987128 (E_RNA) where: Base-Base interactions energy: -55.344 where: short stacking energy: -46.022 Base-Backbone interact. energy: -0.553 local terms energy: -69.089448 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -8.557 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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -108.354219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.354219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.354219 (E_RNA) where: Base-Base interactions energy: -40.603 where: short stacking energy: -40.131 Base-Backbone interact. energy: 0.095 local terms energy: -67.845932 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -397.470363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.470363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.470363 (E_RNA) where: Base-Base interactions energy: -269.839 where: short stacking energy: -121.573 Base-Backbone interact. energy: 0.379 local terms energy: -128.010491 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -388.633396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.633396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.633396 (E_RNA) where: Base-Base interactions energy: -269.588 where: short stacking energy: -115.649 Base-Backbone interact. energy: -0.421 local terms energy: -118.624559 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -367.533210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.533210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.533210 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -105.861 Base-Backbone interact. energy: -0.705 local terms energy: -118.910274 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -368.087443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.087443 (E_RNA) where: Base-Base interactions energy: -254.420 where: short stacking energy: -113.705 Base-Backbone interact. energy: -0.010 local terms energy: -113.657412 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -349.910325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.910325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.910325 (E_RNA) where: Base-Base interactions energy: -238.190 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.019 local terms energy: -111.700687 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -33.117 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: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -339.551554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.551554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.551554 (E_RNA) where: Base-Base interactions energy: -231.204 where: short stacking energy: -98.842 Base-Backbone interact. energy: -0.022 local terms energy: -108.325546 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -31.137 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -293.648139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.648139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.648139 (E_RNA) where: Base-Base interactions energy: -198.064 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.400 local terms energy: -95.183723 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -17.612 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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -216.165687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.165687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.165687 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -63.249 Base-Backbone interact. energy: -0.138 local terms energy: -75.411950 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -108.274193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.274193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.274193 (E_RNA) where: Base-Base interactions energy: -38.989 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.160 local terms energy: -69.125295 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 1.522 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: 292 Temperature: 1.350000 Total energy: -103.143475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.143475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.143475 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -28.383 Base-Backbone interact. energy: -0.549 local terms energy: -66.817706 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.931 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -394.272413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.272413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.272413 (E_RNA) where: Base-Base interactions energy: -263.066 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.865 local terms energy: -130.341696 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -383.565515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.565515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565515 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -110.935 Base-Backbone interact. energy: -1.569 local terms energy: -118.826025 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -13.742 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: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -376.523111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.523111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.523111 (E_RNA) where: Base-Base interactions energy: -257.757 where: short stacking energy: -113.898 Base-Backbone interact. energy: -0.312 local terms energy: -118.454235 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -371.671359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671359 (E_RNA) where: Base-Base interactions energy: -256.256 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.091 local terms energy: -115.324480 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -36.426 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -357.139483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.139483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.139483 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.265 local terms energy: -116.332680 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -30.563 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -302.351942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.351942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.351942 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -85.452 Base-Backbone interact. energy: -0.157 local terms energy: -109.382146 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -27.800 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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -349.695068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.695068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.695068 (E_RNA) where: Base-Base interactions energy: -237.166 where: short stacking energy: -102.883 Base-Backbone interact. energy: -0.427 local terms energy: -112.101253 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -224.142164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.142164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.142164 (E_RNA) where: Base-Base interactions energy: -142.791 where: short stacking energy: -53.634 Base-Backbone interact. energy: -1.268 local terms energy: -80.083060 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -103.805740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.805740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.805740 (E_RNA) where: Base-Base interactions energy: -39.310 where: short stacking energy: -32.539 Base-Backbone interact. energy: -0.059 local terms energy: -64.437135 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -2.167 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -111.611871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.611871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.611871 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.750 local terms energy: -72.726613 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -397.271656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.271656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.271656 (E_RNA) where: Base-Base interactions energy: -272.572 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.055 local terms energy: -124.643833 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -371.692718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692718 (E_RNA) where: Base-Base interactions energy: -247.646 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.006 local terms energy: -124.040850 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -382.991747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.991747 (E_RNA) where: Base-Base interactions energy: -258.634 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.158 local terms energy: -124.199501 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -369.787572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.787572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.787572 (E_RNA) where: Base-Base interactions energy: -247.478 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.437 local terms energy: -121.872812 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -34.293 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: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -323.918492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.918492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.918492 (E_RNA) where: Base-Base interactions energy: -204.305 where: short stacking energy: -90.495 Base-Backbone interact. energy: -0.475 local terms energy: -119.138494 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -356.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.003220 (E_RNA) where: Base-Base interactions energy: -239.896 where: short stacking energy: -104.118 Base-Backbone interact. energy: -0.153 local terms energy: -115.954620 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -314.915909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.915909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.915909 (E_RNA) where: Base-Base interactions energy: -224.090 where: short stacking energy: -91.464 Base-Backbone interact. energy: 0.708 local terms energy: -91.534263 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -204.209301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.209301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.209301 (E_RNA) where: Base-Base interactions energy: -130.300 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.283 local terms energy: -73.627204 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -12.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -113.948137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.948137 (E_RNA) where: Base-Base interactions energy: -45.493 where: short stacking energy: -32.962 Base-Backbone interact. energy: 0.822 local terms energy: -69.277472 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: 5.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -115.531265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.531265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.531265 (E_RNA) where: Base-Base interactions energy: -34.220 where: short stacking energy: -22.085 Base-Backbone interact. energy: -0.300 local terms energy: -81.010696 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: 4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -394.620964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.620964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.620964 (E_RNA) where: Base-Base interactions energy: -265.745 where: short stacking energy: -119.412 Base-Backbone interact. energy: -1.915 local terms energy: -126.961093 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -386.697934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.697934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.697934 (E_RNA) where: Base-Base interactions energy: -266.111 where: short stacking energy: -125.946 Base-Backbone interact. energy: -0.053 local terms energy: -120.533691 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.446 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -374.712575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.712575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712575 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.510 local terms energy: -117.703993 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -366.565637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.565637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.565637 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.174 local terms energy: -115.181756 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -312.460993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.460993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.460993 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.625 local terms energy: -105.311877 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -20.201 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: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -348.240786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.240786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.240786 (E_RNA) where: Base-Base interactions energy: -238.375 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.004 local terms energy: -109.861526 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -356.757048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.757048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.757048 (E_RNA) where: Base-Base interactions energy: -241.988 where: short stacking energy: -101.324 Base-Backbone interact. energy: -0.018 local terms energy: -114.750696 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.714 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -168.089987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.089987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.089987 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -52.868 Base-Backbone interact. energy: -0.696 local terms energy: -81.908225 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -10.080 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -168.432144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.432144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.432144 (E_RNA) where: Base-Base interactions energy: -100.297 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.316 local terms energy: -67.819288 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -3.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -100.885018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.885018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.885018 (E_RNA) where: Base-Base interactions energy: -28.024 where: short stacking energy: -22.733 Base-Backbone interact. energy: -0.108 local terms energy: -72.753057 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: 3.845 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -399.556370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.556370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.556370 (E_RNA) where: Base-Base interactions energy: -268.687 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.727 local terms energy: -130.142395 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -387.734219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.734219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.734219 (E_RNA) where: Base-Base interactions energy: -260.139 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.004 local terms energy: -127.591216 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -382.154260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154260 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.640 local terms energy: -119.892517 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.731 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -375.280441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.280441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.280441 (E_RNA) where: Base-Base interactions energy: -253.068 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.085 local terms energy: -122.127642 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -37.099 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -358.536914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.536914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.536914 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -107.179 Base-Backbone interact. energy: -0.039 local terms energy: -115.920980 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -14.577 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: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -322.854577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.854577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.854577 (E_RNA) where: Base-Base interactions energy: -212.263 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.455 local terms energy: -110.136955 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -349.622574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.622574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.622574 (E_RNA) where: Base-Base interactions energy: -238.495 where: short stacking energy: -103.067 Base-Backbone interact. energy: -0.256 local terms energy: -110.870988 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -118.880868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.880868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.880868 (E_RNA) where: Base-Base interactions energy: -51.578 where: short stacking energy: -43.674 Base-Backbone interact. energy: 0.748 local terms energy: -68.051273 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -7.647 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: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -160.640101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.640101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.640101 (E_RNA) where: Base-Base interactions energy: -86.476 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.414 local terms energy: -73.750546 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -106.333541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.333541 (E_RNA) where: Base-Base interactions energy: -37.168 where: short stacking energy: -30.933 Base-Backbone interact. energy: 0.146 local terms energy: -69.310732 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: 3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -393.226344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.226344 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.449 local terms energy: -134.509886 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -17.355 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: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -384.982921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.982921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.982921 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -123.566 Base-Backbone interact. energy: -0.000 local terms energy: -126.302935 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -14.564 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -387.458626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.458626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.458626 (E_RNA) where: Base-Base interactions energy: -268.547 where: short stacking energy: -125.489 Base-Backbone interact. energy: -0.108 local terms energy: -118.804044 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -367.503276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.503276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.503276 (E_RNA) where: Base-Base interactions energy: -238.166 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.048 local terms energy: -129.289300 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -16.939 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -363.959019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.959019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.959019 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.618 local terms energy: -110.422422 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -333.166962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.166962 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -94.027 Base-Backbone interact. energy: -0.749 local terms energy: -110.390721 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -29.074 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: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -302.376361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.376361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.376361 (E_RNA) where: Base-Base interactions energy: -190.292 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.232 local terms energy: -111.851872 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -173.760754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.760754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.760754 (E_RNA) where: Base-Base interactions energy: -84.467 where: short stacking energy: -52.380 Base-Backbone interact. energy: -0.410 local terms energy: -88.883339 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -12.906 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: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -115.406003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.406003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.406003 (E_RNA) where: Base-Base interactions energy: -42.394 where: short stacking energy: -32.987 Base-Backbone interact. energy: 0.055 local terms energy: -73.066984 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -1.487 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -109.810950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.810950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.810950 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.328 local terms energy: -76.525869 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -395.205652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.205652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.205652 (E_RNA) where: Base-Base interactions energy: -272.379 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.993 local terms energy: -121.833696 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -386.749576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.749576 (E_RNA) where: Base-Base interactions energy: -261.539 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.000 local terms energy: -125.210007 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -39.311 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -380.429377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.429377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.429377 (E_RNA) where: Base-Base interactions energy: -257.621 where: short stacking energy: -119.394 Base-Backbone interact. energy: -1.140 local terms energy: -121.668893 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -368.627939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.627939 (E_RNA) where: Base-Base interactions energy: -250.663 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.001 local terms energy: -117.964050 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -343.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.633450 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -101.062 Base-Backbone interact. energy: -0.346 local terms energy: -112.707290 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -362.749898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.749898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.749898 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -112.440 Base-Backbone interact. energy: -0.233 local terms energy: -110.250004 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -13.232 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: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -295.918736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.918736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.918736 (E_RNA) where: Base-Base interactions energy: -194.140 where: short stacking energy: -87.875 Base-Backbone interact. energy: -1.258 local terms energy: -100.521643 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -26.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -151.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.086116 (E_RNA) where: Base-Base interactions energy: -78.974 where: short stacking energy: -41.967 Base-Backbone interact. energy: -1.055 local terms energy: -71.057037 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -117.083411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.083411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.083411 (E_RNA) where: Base-Base interactions energy: -49.660 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.273 local terms energy: -67.150646 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -130.096574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.096574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.096574 (E_RNA) where: Base-Base interactions energy: -52.661 where: short stacking energy: -37.462 Base-Backbone interact. energy: 0.127 local terms energy: -77.562573 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -395.407355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.407355 (E_RNA) where: Base-Base interactions energy: -271.545 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.014 local terms energy: -123.848179 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -373.181167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.181167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.181167 (E_RNA) where: Base-Base interactions energy: -248.194 where: short stacking energy: -105.010 Base-Backbone interact. energy: -0.140 local terms energy: -124.847439 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -21.589 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -385.085761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.085761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.085761 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -121.945 Base-Backbone interact. energy: 0.122 local terms energy: -119.784033 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -365.267279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.267279 (E_RNA) where: Base-Base interactions energy: -251.688 where: short stacking energy: -107.933 Base-Backbone interact. energy: -0.464 local terms energy: -113.115765 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -356.046295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.046295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.046295 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -101.701 Base-Backbone interact. energy: -0.033 local terms energy: -115.929511 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -33.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -356.904158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.904158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.904158 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.220 local terms energy: -121.044214 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -268.757031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.757031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.757031 (E_RNA) where: Base-Base interactions energy: -175.788 where: short stacking energy: -77.598 Base-Backbone interact. energy: -0.072 local terms energy: -92.896771 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -124.932111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.932111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.932111 (E_RNA) where: Base-Base interactions energy: -49.247 where: short stacking energy: -48.020 Base-Backbone interact. energy: -0.351 local terms energy: -75.333636 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -8.849 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -112.148828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.148828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.148828 (E_RNA) where: Base-Base interactions energy: -44.438 where: short stacking energy: -35.009 Base-Backbone interact. energy: -0.375 local terms energy: -67.335379 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -111.382888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.382888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.382888 (E_RNA) where: Base-Base interactions energy: -27.791 where: short stacking energy: -23.542 Base-Backbone interact. energy: -0.295 local terms energy: -83.296577 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -391.594792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.594792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.594792 (E_RNA) where: Base-Base interactions energy: -259.325 where: short stacking energy: -125.152 Base-Backbone interact. energy: -0.401 local terms energy: -131.868616 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -387.427846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427846 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.277 local terms energy: -127.257146 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.547 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: 300 Temperature: 1.000000 Total energy: -378.278941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.278941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.278941 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.019 local terms energy: -119.920426 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -380.740820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.740820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.740820 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.596 local terms energy: -113.005589 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -32.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -371.016116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.016116 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.001 local terms energy: -130.227440 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.411 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: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -348.287975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.287975 (E_RNA) where: Base-Base interactions energy: -232.042 where: short stacking energy: -106.137 Base-Backbone interact. energy: -0.008 local terms energy: -116.238617 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -286.018305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.018305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.018305 (E_RNA) where: Base-Base interactions energy: -183.624 where: short stacking energy: -88.919 Base-Backbone interact. energy: 0.813 local terms energy: -103.207344 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -110.796461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.796461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.796461 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -42.093 Base-Backbone interact. energy: -0.194 local terms energy: -66.047135 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -115.274867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.274867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.274867 (E_RNA) where: Base-Base interactions energy: -43.344 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.509 local terms energy: -71.421739 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -109.150428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.150428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.150428 (E_RNA) where: Base-Base interactions energy: -39.045 where: short stacking energy: -26.202 Base-Backbone interact. energy: 0.909 local terms energy: -71.014728 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -409.065546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.065546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.065546 (E_RNA) where: Base-Base interactions energy: -267.452 where: short stacking energy: -117.535 Base-Backbone interact. energy: -0.106 local terms energy: -141.507578 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -380.655538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655538 (E_RNA) where: Base-Base interactions energy: -261.876 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.001 local terms energy: -118.778664 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -15.536 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -378.553453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.553453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.553453 (E_RNA) where: Base-Base interactions energy: -251.919 where: short stacking energy: -113.901 Base-Backbone interact. energy: -0.252 local terms energy: -126.382499 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -378.127887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.127887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.127887 (E_RNA) where: Base-Base interactions energy: -256.028 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.334 local terms energy: -121.765337 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -354.910321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.910321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.910321 (E_RNA) where: Base-Base interactions energy: -246.390 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.009 local terms energy: -108.511575 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -364.063205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.063205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.063205 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.416 local terms energy: -113.218544 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -11.217 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: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -250.217482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.217482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.217482 (E_RNA) where: Base-Base interactions energy: -155.759 where: short stacking energy: -77.086 Base-Backbone interact. energy: -0.223 local terms energy: -94.235764 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -119.045922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.045922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.045922 (E_RNA) where: Base-Base interactions energy: -41.814 where: short stacking energy: -41.346 Base-Backbone interact. energy: -0.157 local terms energy: -77.074808 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.639 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: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -108.069132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069132 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -34.443 Base-Backbone interact. energy: 1.736 local terms energy: -70.668763 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -15.066 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -100.848401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.848401 (E_RNA) where: Base-Base interactions energy: -33.448 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.335 local terms energy: -67.065725 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -384.732639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732639 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -115.677 Base-Backbone interact. energy: -0.083 local terms energy: -125.279636 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -35.631 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -384.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.413399 (E_RNA) where: Base-Base interactions energy: -255.690 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.004 local terms energy: -128.719837 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -379.223968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.223968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.223968 (E_RNA) where: Base-Base interactions energy: -258.662 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.233 local terms energy: -120.328563 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -380.380072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.380072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.380072 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -118.544 Base-Backbone interact. energy: 1.326 local terms energy: -117.409327 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -362.705605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.705605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.705605 (E_RNA) where: Base-Base interactions energy: -248.036 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.076 local terms energy: -114.593237 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -350.741122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.741122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.741122 (E_RNA) where: Base-Base interactions energy: -246.568 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.320 local terms energy: -103.853242 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.930 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -261.053861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.053861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.053861 (E_RNA) where: Base-Base interactions energy: -163.763 where: short stacking energy: -72.344 Base-Backbone interact. energy: -0.308 local terms energy: -96.982609 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -164.491782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.491782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.491782 (E_RNA) where: Base-Base interactions energy: -95.942 where: short stacking energy: -46.439 Base-Backbone interact. energy: 1.158 local terms energy: -69.707669 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -3.129 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: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -110.164610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.164610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.164610 (E_RNA) where: Base-Base interactions energy: -37.751 where: short stacking energy: -35.141 Base-Backbone interact. energy: -0.023 local terms energy: -72.389716 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -104.538763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.538763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.538763 (E_RNA) where: Base-Base interactions energy: -48.026 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.490 local terms energy: -56.023115 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: 0.541 tors. eta vs tors. theta energy: -3.571 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: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -387.722821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722821 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.325 local terms energy: -121.378920 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -390.313586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.313586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313586 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -120.867 Base-Backbone interact. energy: -2.784 local terms energy: -116.195790 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -14.602 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: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -382.208155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.208155 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.370 local terms energy: -125.459910 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -381.233401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.233401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.233401 (E_RNA) where: Base-Base interactions energy: -265.407 where: short stacking energy: -114.049 Base-Backbone interact. energy: 0.864 local terms energy: -116.691080 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -363.022639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.022639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.022639 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.820 local terms energy: -120.208179 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -364.831534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831534 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -110.768 Base-Backbone interact. energy: 0.265 local terms energy: -116.559145 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -313.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.250502 (E_RNA) where: Base-Base interactions energy: -209.288 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.099 local terms energy: -103.863286 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -16.862 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -117.887818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.887818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.887818 (E_RNA) where: Base-Base interactions energy: -50.431 where: short stacking energy: -37.163 Base-Backbone interact. energy: 0.229 local terms energy: -67.686211 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -113.841124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.841124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.841124 (E_RNA) where: Base-Base interactions energy: -35.685 where: short stacking energy: -31.489 Base-Backbone interact. energy: -1.365 local terms energy: -76.791052 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -103.533955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.533955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.533955 (E_RNA) where: Base-Base interactions energy: -25.756 where: short stacking energy: -25.212 Base-Backbone interact. energy: -1.154 local terms energy: -76.623679 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -408.174791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.174791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.174791 (E_RNA) where: Base-Base interactions energy: -280.475 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.239 local terms energy: -127.460982 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -381.603472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603472 (E_RNA) where: Base-Base interactions energy: -259.335 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.775 local terms energy: -121.492878 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -14.978 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: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -384.059198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.059198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059198 (E_RNA) where: Base-Base interactions energy: -263.824 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.003 local terms energy: -120.232384 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -366.087142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.087142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.087142 (E_RNA) where: Base-Base interactions energy: -247.292 where: short stacking energy: -103.712 Base-Backbone interact. energy: -0.299 local terms energy: -118.496523 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -34.454 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -369.299442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.299442 (E_RNA) where: Base-Base interactions energy: -245.599 where: short stacking energy: -109.459 Base-Backbone interact. energy: -0.005 local terms energy: -123.695401 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -15.641 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: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -368.355388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.355388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.355388 (E_RNA) where: Base-Base interactions energy: -249.902 where: short stacking energy: -118.407 Base-Backbone interact. energy: -0.620 local terms energy: -117.833285 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -296.718921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.718921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718921 (E_RNA) where: Base-Base interactions energy: -194.630 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.113 local terms energy: -101.976469 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -25.270 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -134.119174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.119174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.119174 (E_RNA) where: Base-Base interactions energy: -51.059 where: short stacking energy: -45.571 Base-Backbone interact. energy: -0.277 local terms energy: -82.783206 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -111.374998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.374998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.374998 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -35.962 Base-Backbone interact. energy: -0.405 local terms energy: -71.731096 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -2.788 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: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -123.911576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.911576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.911576 (E_RNA) where: Base-Base interactions energy: -53.767 where: short stacking energy: -39.966 Base-Backbone interact. energy: 0.286 local terms energy: -70.430488 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -390.698597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.698597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.698597 (E_RNA) where: Base-Base interactions energy: -272.892 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.280 local terms energy: -117.526635 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -34.246 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -383.031395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.031395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.031395 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -120.262 Base-Backbone interact. energy: -3.377 local terms energy: -121.314230 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -380.509114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.509114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.509114 (E_RNA) where: Base-Base interactions energy: -263.566 where: short stacking energy: -115.243 Base-Backbone interact. energy: -0.045 local terms energy: -116.898548 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.098 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: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -368.291114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.291114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.291114 (E_RNA) where: Base-Base interactions energy: -242.777 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.045 local terms energy: -125.469736 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.507 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: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -343.673732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.673732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.673732 (E_RNA) where: Base-Base interactions energy: -234.434 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.052 local terms energy: -109.188279 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -328.740661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.740661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.740661 (E_RNA) where: Base-Base interactions energy: -217.672 where: short stacking energy: -100.854 Base-Backbone interact. energy: -0.003 local terms energy: -111.066461 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -30.135 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: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -291.638241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.638241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.638241 (E_RNA) where: Base-Base interactions energy: -202.556 where: short stacking energy: -78.852 Base-Backbone interact. energy: 0.766 local terms energy: -89.848357 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -10.480 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -138.325177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.325177 (E_RNA) where: Base-Base interactions energy: -62.339 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.071 local terms energy: -75.915130 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -113.473572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.473572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.473572 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -35.933 Base-Backbone interact. energy: -0.338 local terms energy: -74.880706 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -106.962613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962613 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -42.014 Base-Backbone interact. energy: -0.143 local terms energy: -64.805846 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -5.561 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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -381.480556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480556 (E_RNA) where: Base-Base interactions energy: -256.892 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.103 local terms energy: -124.486078 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -394.797548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.797548 (E_RNA) where: Base-Base interactions energy: -274.007 where: short stacking energy: -121.220 Base-Backbone interact. energy: -0.001 local terms energy: -120.789711 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -373.264022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.264022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.264022 (E_RNA) where: Base-Base interactions energy: -257.832 where: short stacking energy: -116.631 Base-Backbone interact. energy: -1.667 local terms energy: -113.765057 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -36.256 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -362.436949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.436949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.436949 (E_RNA) where: Base-Base interactions energy: -250.009 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.019 local terms energy: -112.408887 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -340.227215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.227215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.227215 (E_RNA) where: Base-Base interactions energy: -222.199 where: short stacking energy: -96.924 Base-Backbone interact. energy: -1.055 local terms energy: -116.973024 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -313.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.364810 (E_RNA) where: Base-Base interactions energy: -215.947 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.177 local terms energy: -97.240787 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -303.051344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.051344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.051344 (E_RNA) where: Base-Base interactions energy: -203.242 where: short stacking energy: -85.670 Base-Backbone interact. energy: 0.175 local terms energy: -99.984617 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -124.606447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606447 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -27.203 Base-Backbone interact. energy: 0.652 local terms energy: -75.478112 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: 4.132 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -115.102088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.102088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.102088 (E_RNA) where: Base-Base interactions energy: -43.687 where: short stacking energy: -37.682 Base-Backbone interact. energy: -0.086 local terms energy: -71.328705 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -115.613063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.613063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.613063 (E_RNA) where: Base-Base interactions energy: -39.238 where: short stacking energy: -36.724 Base-Backbone interact. energy: 1.743 local terms energy: -78.117853 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -391.054416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.054416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.054416 (E_RNA) where: Base-Base interactions energy: -264.083 where: short stacking energy: -123.311 Base-Backbone interact. energy: -0.003 local terms energy: -126.969007 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -389.019478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.019478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.019478 (E_RNA) where: Base-Base interactions energy: -254.555 where: short stacking energy: -119.609 Base-Backbone interact. energy: 0.460 local terms energy: -134.923928 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -388.953853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.953853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.953853 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -121.624 Base-Backbone interact. energy: -0.022 local terms energy: -126.460273 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.527 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -362.020664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.020664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.020664 (E_RNA) where: Base-Base interactions energy: -251.796 where: short stacking energy: -112.843 Base-Backbone interact. energy: 0.176 local terms energy: -110.401067 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -341.803143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803143 (E_RNA) where: Base-Base interactions energy: -236.536 where: short stacking energy: -102.405 Base-Backbone interact. energy: -1.875 local terms energy: -103.392735 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -29.342 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: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -342.977965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.977965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.977965 (E_RNA) where: Base-Base interactions energy: -233.672 where: short stacking energy: -102.125 Base-Backbone interact. energy: -0.009 local terms energy: -109.297555 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -29.910 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: 307 Temperature: 1.200000 Total energy: -298.670434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.670434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.670434 (E_RNA) where: Base-Base interactions energy: -200.463 where: short stacking energy: -87.526 Base-Backbone interact. energy: 0.054 local terms energy: -98.261508 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -20.225 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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -125.250320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.250320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.250320 (E_RNA) where: Base-Base interactions energy: -62.640 where: short stacking energy: -50.139 Base-Backbone interact. energy: 0.696 local terms energy: -63.306191 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -118.193254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.193254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.193254 (E_RNA) where: Base-Base interactions energy: -43.004 where: short stacking energy: -31.774 Base-Backbone interact. energy: 0.632 local terms energy: -75.821602 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -105.463139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.463139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.463139 (E_RNA) where: Base-Base interactions energy: -38.183 where: short stacking energy: -20.200 Base-Backbone interact. energy: 2.276 local terms energy: -69.555797 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: 5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -394.815141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.815141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815141 (E_RNA) where: Base-Base interactions energy: -272.432 where: short stacking energy: -122.477 Base-Backbone interact. energy: -0.576 local terms energy: -121.807074 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -389.179544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.179544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.179544 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -120.745 Base-Backbone interact. energy: -1.143 local terms energy: -127.996418 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -366.517071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.517071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.517071 (E_RNA) where: Base-Base interactions energy: -253.675 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.958 local terms energy: -111.883990 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -34.242 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -380.442600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442600 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -121.455 Base-Backbone interact. energy: -0.681 local terms energy: -123.213650 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.875 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -354.406278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.406278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.406278 (E_RNA) where: Base-Base interactions energy: -238.602 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.001 local terms energy: -115.803575 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -322.095944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.095944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.095944 (E_RNA) where: Base-Base interactions energy: -218.824 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.123 local terms energy: -103.148820 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -17.458 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -314.655535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.655535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.655535 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.250 local terms energy: -97.065668 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -121.514573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.514573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.514573 (E_RNA) where: Base-Base interactions energy: -54.282 where: short stacking energy: -45.822 Base-Backbone interact. energy: 1.119 local terms energy: -68.351608 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -9.075 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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -123.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.311492 (E_RNA) where: Base-Base interactions energy: -41.903 where: short stacking energy: -41.903 Base-Backbone interact. energy: 1.014 local terms energy: -82.422652 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -3.035 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: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -111.807802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.807802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.807802 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.684 local terms energy: -73.523931 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -386.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493662 (E_RNA) where: Base-Base interactions energy: -266.180 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.004 local terms energy: -120.310161 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -16.464 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -385.534061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534061 (E_RNA) where: Base-Base interactions energy: -253.220 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.189 local terms energy: -132.124858 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -36.799 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -356.293359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.293359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.293359 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.948 local terms energy: -122.158775 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -371.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.332794 (E_RNA) where: Base-Base interactions energy: -255.928 where: short stacking energy: -120.132 Base-Backbone interact. energy: 0.772 local terms energy: -116.176751 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -373.352822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.352822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.352822 (E_RNA) where: Base-Base interactions energy: -254.928 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.225 local terms energy: -118.199708 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -311.307222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.307222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.307222 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.446 local terms energy: -95.617164 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -22.427 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: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -306.781517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.781517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781517 (E_RNA) where: Base-Base interactions energy: -191.758 where: short stacking energy: -89.428 Base-Backbone interact. energy: -0.975 local terms energy: -114.048659 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -119.898793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.898793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.898793 (E_RNA) where: Base-Base interactions energy: -40.306 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.620 local terms energy: -78.972227 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -8.095 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: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -112.333821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.333821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.333821 (E_RNA) where: Base-Base interactions energy: -38.663 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.333 local terms energy: -73.337737 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -108.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.482451 (E_RNA) where: Base-Base interactions energy: -40.395 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.172 local terms energy: -67.915124 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -392.196078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.196078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196078 (E_RNA) where: Base-Base interactions energy: -269.814 where: short stacking energy: -122.477 Base-Backbone interact. energy: -0.155 local terms energy: -122.227094 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -38.992 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: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -388.762819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.762819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.762819 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -114.504 Base-Backbone interact. energy: -0.469 local terms energy: -124.693501 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -387.338108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.338108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.338108 (E_RNA) where: Base-Base interactions energy: -262.667 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.004 local terms energy: -124.667561 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -16.974 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: 310 Temperature: 1.050000 Total energy: -338.227672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.227672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.227672 (E_RNA) where: Base-Base interactions energy: -222.603 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.895 local terms energy: -114.729553 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -13.851 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: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -327.182752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.182752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.182752 (E_RNA) where: Base-Base interactions energy: -217.856 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.511 local terms energy: -108.815880 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -15.082 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -343.794950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.794950 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -98.910 Base-Backbone interact. energy: -0.014 local terms energy: -110.884818 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -337.010599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.010599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.010599 (E_RNA) where: Base-Base interactions energy: -227.555 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.557 local terms energy: -108.899110 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -138.236821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.236821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.236821 (E_RNA) where: Base-Base interactions energy: -65.355 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.277 local terms energy: -72.604839 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -0.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -111.036481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.036481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.036481 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.151 local terms energy: -72.630368 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -96.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.754645 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.120 local terms energy: -60.159878 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -397.016559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.016559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.016559 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -119.502 Base-Backbone interact. energy: -1.084 local terms energy: -125.717152 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.249 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -390.741692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.741692 (E_RNA) where: Base-Base interactions energy: -267.215 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.010 local terms energy: -123.516835 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -15.401 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: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -388.272183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.272183 (E_RNA) where: Base-Base interactions energy: -266.509 where: short stacking energy: -119.376 Base-Backbone interact. energy: 0.555 local terms energy: -122.318096 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -351.935863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.935863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.935863 (E_RNA) where: Base-Base interactions energy: -238.810 where: short stacking energy: -105.084 Base-Backbone interact. energy: 1.230 local terms energy: -114.356435 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -338.978070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.978070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.978070 (E_RNA) where: Base-Base interactions energy: -224.602 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.655 local terms energy: -113.721224 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -363.905849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905849 (E_RNA) where: Base-Base interactions energy: -257.590 where: short stacking energy: -113.105 Base-Backbone interact. energy: 0.099 local terms energy: -106.414657 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -15.005 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: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -350.467325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.467325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.467325 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -112.247 Base-Backbone interact. energy: -0.280 local terms energy: -106.279726 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -131.941996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.941996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.941996 (E_RNA) where: Base-Base interactions energy: -55.614 where: short stacking energy: -42.810 Base-Backbone interact. energy: -0.255 local terms energy: -76.072960 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -6.901 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -117.404613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.404613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.404613 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.271 local terms energy: -70.303105 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -113.102241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.102241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.102241 (E_RNA) where: Base-Base interactions energy: -32.557 where: short stacking energy: -24.126 Base-Backbone interact. energy: 0.081 local terms energy: -80.626155 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -395.389012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.389012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.389012 (E_RNA) where: Base-Base interactions energy: -270.922 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.124 local terms energy: -124.342875 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -20.784 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: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -372.678048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.678048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.678048 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.084 local terms energy: -120.152882 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -377.178550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178550 (E_RNA) where: Base-Base interactions energy: -252.339 where: short stacking energy: -116.883 Base-Backbone interact. energy: -1.167 local terms energy: -123.672141 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -364.674269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.674269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.674269 (E_RNA) where: Base-Base interactions energy: -249.291 where: short stacking energy: -111.932 Base-Backbone interact. energy: -0.552 local terms energy: -114.830909 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -30.956 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -357.253616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.253616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.253616 (E_RNA) where: Base-Base interactions energy: -247.611 where: short stacking energy: -108.626 Base-Backbone interact. energy: -0.030 local terms energy: -109.613258 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -319.000264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.000264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.000264 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.555 local terms energy: -91.783992 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -335.398021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.398021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.398021 (E_RNA) where: Base-Base interactions energy: -236.430 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.029 local terms energy: -98.939091 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -106.207918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.207918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.207918 (E_RNA) where: Base-Base interactions energy: -40.224 where: short stacking energy: -31.023 Base-Backbone interact. energy: -0.718 local terms energy: -65.266826 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: 3.987 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: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -124.831904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.831904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.831904 (E_RNA) where: Base-Base interactions energy: -49.133 where: short stacking energy: -49.133 Base-Backbone interact. energy: 1.024 local terms energy: -76.723485 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -108.521899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.521899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.521899 (E_RNA) where: Base-Base interactions energy: -39.853 where: short stacking energy: -21.671 Base-Backbone interact. energy: -1.440 local terms energy: -67.228572 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: 0.106 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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -402.187243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.187243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.187243 (E_RNA) where: Base-Base interactions energy: -270.220 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.245 local terms energy: -131.722121 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -389.224466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.224466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.224466 (E_RNA) where: Base-Base interactions energy: -260.578 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.026 local terms energy: -128.621198 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -382.961742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.961742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.961742 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -113.763 Base-Backbone interact. energy: -0.107 local terms energy: -126.165354 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -13.550 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: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -376.476507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.476507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.476507 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.100 local terms energy: -119.630390 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -351.505941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.505941 (E_RNA) where: Base-Base interactions energy: -234.841 where: short stacking energy: -108.051 Base-Backbone interact. energy: -0.112 local terms energy: -116.553085 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -363.849180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.849180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.849180 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -119.590 Base-Backbone interact. energy: -0.001 local terms energy: -105.478656 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -310.784541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.784541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.784541 (E_RNA) where: Base-Base interactions energy: -214.266 where: short stacking energy: -88.434 Base-Backbone interact. energy: -0.181 local terms energy: -96.338277 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -22.213 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: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -134.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.273983 (E_RNA) where: Base-Base interactions energy: -58.525 where: short stacking energy: -40.043 Base-Backbone interact. energy: 0.632 local terms energy: -76.380925 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -108.645803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.645803 (E_RNA) where: Base-Base interactions energy: -42.426 where: short stacking energy: -32.767 Base-Backbone interact. energy: -0.363 local terms energy: -65.856978 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -11.467 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -103.352058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.352058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.352058 (E_RNA) where: Base-Base interactions energy: -39.989 where: short stacking energy: -25.668 Base-Backbone interact. energy: -0.313 local terms energy: -63.050324 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: 6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.469873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.469873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.469873 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.600 local terms energy: -127.861210 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -394.028292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.028292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.028292 (E_RNA) where: Base-Base interactions energy: -259.153 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.280 local terms energy: -134.595273 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -36.813 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -375.921913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.921913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.921913 (E_RNA) where: Base-Base interactions energy: -259.330 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.011 local terms energy: -116.581297 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -35.261 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -361.132683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.132683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.132683 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.003 local terms energy: -119.959678 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -32.284 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -364.436441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.436441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.436441 (E_RNA) where: Base-Base interactions energy: -247.574 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.003 local terms energy: -116.860019 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -348.878142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878142 (E_RNA) where: Base-Base interactions energy: -243.758 where: short stacking energy: -103.798 Base-Backbone interact. energy: -0.058 local terms energy: -105.061562 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -315.312630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.312630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.312630 (E_RNA) where: Base-Base interactions energy: -206.394 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.731 local terms energy: -108.187689 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -24.430 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -116.082186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.082186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.082186 (E_RNA) where: Base-Base interactions energy: -35.492 where: short stacking energy: -35.492 Base-Backbone interact. energy: -0.153 local terms energy: -80.437418 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -1.828 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -113.236565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.236565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.236565 (E_RNA) where: Base-Base interactions energy: -44.880 where: short stacking energy: -41.208 Base-Backbone interact. energy: 1.219 local terms energy: -69.575268 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -4.133 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -102.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.695791 (E_RNA) where: Base-Base interactions energy: -43.705 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.620 local terms energy: -58.370409 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -393.828896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.828896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.828896 (E_RNA) where: Base-Base interactions energy: -266.310 where: short stacking energy: -122.538 Base-Backbone interact. energy: -0.027 local terms energy: -127.492012 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -35.082 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -392.891408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.891408 (E_RNA) where: Base-Base interactions energy: -268.717 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.081 local terms energy: -124.093759 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -388.423411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.423411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.423411 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -117.792 Base-Backbone interact. energy: -0.048 local terms energy: -122.687756 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -374.959675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.959675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.959675 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.513 local terms energy: -113.466404 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -34.403 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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -370.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.300544 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.339 local terms energy: -111.742388 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -357.539136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.539136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.539136 (E_RNA) where: Base-Base interactions energy: -244.240 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.360 local terms energy: -112.938952 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -31.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -312.532408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.532408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.532408 (E_RNA) where: Base-Base interactions energy: -214.712 where: short stacking energy: -87.812 Base-Backbone interact. energy: -0.278 local terms energy: -97.543007 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -24.016 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -133.520561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.520561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.520561 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -42.547 Base-Backbone interact. energy: -0.269 local terms energy: -67.491105 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -114.100081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.100081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.100081 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -36.283 Base-Backbone interact. energy: -0.893 local terms energy: -68.511953 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -1.675 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: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -132.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.546954 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -45.873 Base-Backbone interact. energy: 1.272 local terms energy: -82.030565 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -392.493251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.493251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.493251 (E_RNA) where: Base-Base interactions energy: -272.401 where: short stacking energy: -114.672 Base-Backbone interact. energy: -1.333 local terms energy: -118.759336 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -390.268762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.268762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.268762 (E_RNA) where: Base-Base interactions energy: -262.732 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.846 local terms energy: -126.691092 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -376.866621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.866621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.866621 (E_RNA) where: Base-Base interactions energy: -257.846 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.034 local terms energy: -118.986783 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -372.508559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.508559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508559 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -111.154 Base-Backbone interact. energy: -0.297 local terms energy: -117.573490 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -13.254 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: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -366.980986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.980986 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.128 local terms energy: -120.105860 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -349.703875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.703875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.703875 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.003 local terms energy: -112.728777 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -11.966 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -312.425107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.425107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.425107 (E_RNA) where: Base-Base interactions energy: -212.922 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.300 local terms energy: -99.202783 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -114.161241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.161241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.161241 (E_RNA) where: Base-Base interactions energy: -41.729 where: short stacking energy: -31.796 Base-Backbone interact. energy: -0.294 local terms energy: -72.137542 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: 0.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -117.702879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.702879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.702879 (E_RNA) where: Base-Base interactions energy: -43.033 where: short stacking energy: -43.033 Base-Backbone interact. energy: -1.171 local terms energy: -73.498622 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -11.414 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -105.960790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.960790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.960790 (E_RNA) where: Base-Base interactions energy: -37.401 where: short stacking energy: -37.401 Base-Backbone interact. energy: 0.538 local terms energy: -69.097545 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -373.158851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.158851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.158851 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -111.332 Base-Backbone interact. energy: -0.619 local terms energy: -118.175980 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -378.815002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.815002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.815002 (E_RNA) where: Base-Base interactions energy: -253.738 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.212 local terms energy: -124.865704 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -368.456103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.456103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.456103 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -109.403 Base-Backbone interact. energy: 1.618 local terms energy: -120.631069 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -34.817 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -370.168636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168636 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -108.335 Base-Backbone interact. energy: -0.847 local terms energy: -123.705200 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -366.278600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.278600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.278600 (E_RNA) where: Base-Base interactions energy: -239.641 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.419 local terms energy: -126.218799 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -333.113011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.113011 (E_RNA) where: Base-Base interactions energy: -228.390 where: short stacking energy: -93.402 Base-Backbone interact. energy: -0.232 local terms energy: -104.490743 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -27.926 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: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -351.923128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.923128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.923128 (E_RNA) where: Base-Base interactions energy: -238.833 where: short stacking energy: -107.444 Base-Backbone interact. energy: -0.033 local terms energy: -113.057247 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -130.223416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.223416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.223416 (E_RNA) where: Base-Base interactions energy: -54.560 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.082 local terms energy: -75.580962 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -104.739079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.739079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.739079 (E_RNA) where: Base-Base interactions energy: -29.153 where: short stacking energy: -22.137 Base-Backbone interact. energy: -1.423 local terms energy: -74.162692 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -115.139832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.139832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.139832 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -35.634 Base-Backbone interact. energy: -0.130 local terms energy: -73.076387 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -387.591685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.591685 (E_RNA) where: Base-Base interactions energy: -262.425 where: short stacking energy: -115.415 Base-Backbone interact. energy: -1.140 local terms energy: -124.026548 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -384.716488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.716488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.716488 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.186 local terms energy: -120.757074 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -15.871 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: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -378.251186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251186 (E_RNA) where: Base-Base interactions energy: -253.615 where: short stacking energy: -111.589 Base-Backbone interact. energy: 0.920 local terms energy: -125.556245 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -381.037344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.037344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.037344 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -111.967 Base-Backbone interact. energy: -0.002 local terms energy: -122.911530 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -347.821143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.821143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.821143 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -106.614 Base-Backbone interact. energy: -0.085 local terms energy: -106.935676 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -30.144 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -322.039161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.039161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.039161 (E_RNA) where: Base-Base interactions energy: -213.037 where: short stacking energy: -85.750 Base-Backbone interact. energy: -0.029 local terms energy: -108.973456 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -345.678160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.678160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.678160 (E_RNA) where: Base-Base interactions energy: -232.241 where: short stacking energy: -106.064 Base-Backbone interact. energy: -0.001 local terms energy: -113.436331 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -125.332219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.332219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.332219 (E_RNA) where: Base-Base interactions energy: -57.315 where: short stacking energy: -43.707 Base-Backbone interact. energy: -0.309 local terms energy: -67.708905 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -128.426083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.426083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426083 (E_RNA) where: Base-Base interactions energy: -56.554 where: short stacking energy: -43.519 Base-Backbone interact. energy: -0.145 local terms energy: -71.727203 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: 2.554 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: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -108.649234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.649234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.649234 (E_RNA) where: Base-Base interactions energy: -37.607 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.486 local terms energy: -70.555558 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -4.076 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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -398.533402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.533402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.533402 (E_RNA) where: Base-Base interactions energy: -266.730 where: short stacking energy: -124.336 Base-Backbone interact. energy: -1.043 local terms energy: -130.760468 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -385.502076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.502076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502076 (E_RNA) where: Base-Base interactions energy: -264.642 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.627 local terms energy: -120.232980 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -385.814690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.814690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.814690 (E_RNA) where: Base-Base interactions energy: -261.266 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.240 local terms energy: -124.308998 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -378.300903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.300903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.300903 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.496 local terms energy: -122.848732 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -356.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.361503 (E_RNA) where: Base-Base interactions energy: -237.531 where: short stacking energy: -104.851 Base-Backbone interact. energy: -0.869 local terms energy: -117.961695 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -32.276 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -358.022508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.022508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.022508 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.353 local terms energy: -113.729508 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.844 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -310.508191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.508191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.508191 (E_RNA) where: Base-Base interactions energy: -211.201 where: short stacking energy: -83.268 Base-Backbone interact. energy: -0.678 local terms energy: -98.629180 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -110.024986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.024986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.024986 (E_RNA) where: Base-Base interactions energy: -36.894 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.317 local terms energy: -72.814519 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -0.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -113.489460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.489460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.489460 (E_RNA) where: Base-Base interactions energy: -46.238 where: short stacking energy: -44.242 Base-Backbone interact. energy: -1.814 local terms energy: -65.437294 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -119.500778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.500778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.500778 (E_RNA) where: Base-Base interactions energy: -44.339 where: short stacking energy: -27.702 Base-Backbone interact. energy: -0.466 local terms energy: -74.696644 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -15.258 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: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -394.991313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991313 (E_RNA) where: Base-Base interactions energy: -271.701 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.013 local terms energy: -123.276707 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -36.020 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -392.296147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.296147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296147 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -122.999 Base-Backbone interact. energy: -0.189 local terms energy: -128.089911 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -375.900192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.900192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.900192 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.489 local terms energy: -125.895625 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -37.184 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -381.044526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.044526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.044526 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.578 local terms energy: -128.206622 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -351.006980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.006980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.006980 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -110.252 Base-Backbone interact. energy: -0.141 local terms energy: -106.781162 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -352.840763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.840763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.840763 (E_RNA) where: Base-Base interactions energy: -242.296 where: short stacking energy: -105.500 Base-Backbone interact. energy: -0.283 local terms energy: -110.261510 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -304.375641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.375641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.375641 (E_RNA) where: Base-Base interactions energy: -201.434 where: short stacking energy: -82.367 Base-Backbone interact. energy: 0.053 local terms energy: -102.994548 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -23.761 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: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -106.970936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.970936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.970936 (E_RNA) where: Base-Base interactions energy: -30.061 where: short stacking energy: -25.938 Base-Backbone interact. energy: -0.746 local terms energy: -76.164422 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -3.856 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: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -115.112106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.112106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.112106 (E_RNA) where: Base-Base interactions energy: -39.116 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.324 local terms energy: -75.672015 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -103.829622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.829622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829622 (E_RNA) where: Base-Base interactions energy: -32.894 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.885 local terms energy: -70.050833 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: 2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -401.181438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.181438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.181438 (E_RNA) where: Base-Base interactions energy: -269.261 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.723 local terms energy: -131.197237 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -391.312565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.312565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.312565 (E_RNA) where: Base-Base interactions energy: -262.348 where: short stacking energy: -117.251 Base-Backbone interact. energy: -1.579 local terms energy: -127.385880 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -36.672 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -377.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293048 (E_RNA) where: Base-Base interactions energy: -255.809 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.349 local terms energy: -121.134952 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -364.894148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.894148 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.651 local terms energy: -109.140451 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -15.494 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -348.452817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.452817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.452817 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -104.249 Base-Backbone interact. energy: -0.866 local terms energy: -105.205119 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -338.767125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.767125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.767125 (E_RNA) where: Base-Base interactions energy: -236.105 where: short stacking energy: -101.468 Base-Backbone interact. energy: -0.176 local terms energy: -102.485996 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -26.459 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -280.312380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.312380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.312380 (E_RNA) where: Base-Base interactions energy: -187.498 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.781 local terms energy: -92.033297 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -18.045 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: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -113.403769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.403769 (E_RNA) where: Base-Base interactions energy: -43.094 where: short stacking energy: -36.382 Base-Backbone interact. energy: 0.745 local terms energy: -71.054769 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: 0.683 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -128.565031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.565031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.565031 (E_RNA) where: Base-Base interactions energy: -47.990 where: short stacking energy: -35.305 Base-Backbone interact. energy: -0.205 local terms energy: -80.369912 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -116.662988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.662988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.662988 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -33.296 Base-Backbone interact. energy: -0.407 local terms energy: -68.686003 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -396.153587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.153587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.153587 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -110.684 Base-Backbone interact. energy: -0.847 local terms energy: -133.813131 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -38.477 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: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -386.808273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808273 (E_RNA) where: Base-Base interactions energy: -266.344 where: short stacking energy: -115.399 Base-Backbone interact. energy: -0.514 local terms energy: -119.950628 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -371.010050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.010050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.010050 (E_RNA) where: Base-Base interactions energy: -257.676 where: short stacking energy: -118.229 Base-Backbone interact. energy: -0.051 local terms energy: -113.283710 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.075 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -369.997695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.997695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.997695 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -111.783 Base-Backbone interact. energy: -0.283 local terms energy: -117.367957 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -347.673312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.673312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.673312 (E_RNA) where: Base-Base interactions energy: -240.676 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.825 local terms energy: -106.172373 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -325.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.450882 (E_RNA) where: Base-Base interactions energy: -218.263 where: short stacking energy: -95.374 Base-Backbone interact. energy: 0.143 local terms energy: -107.330363 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -297.703678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.703678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.703678 (E_RNA) where: Base-Base interactions energy: -203.437 where: short stacking energy: -89.568 Base-Backbone interact. energy: -1.021 local terms energy: -93.245067 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -128.170550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.170550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.170550 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -37.779 Base-Backbone interact. energy: 0.032 local terms energy: -76.296393 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -114.962656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.962656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.962656 (E_RNA) where: Base-Base interactions energy: -42.773 where: short stacking energy: -35.745 Base-Backbone interact. energy: 2.200 local terms energy: -74.389867 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -114.194752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.194752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.194752 (E_RNA) where: Base-Base interactions energy: -38.525 where: short stacking energy: -36.576 Base-Backbone interact. energy: 0.329 local terms energy: -75.998826 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -398.190478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.190478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.190478 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -124.951 Base-Backbone interact. energy: -1.002 local terms energy: -134.099491 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.056 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: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -387.735425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.735425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.735425 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.036 local terms energy: -124.121955 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -360.264015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.264015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.264015 (E_RNA) where: Base-Base interactions energy: -249.206 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.106 local terms energy: -110.951895 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -30.833 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: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -368.724343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.724343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.724343 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.065 local terms energy: -109.457439 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -359.382373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.382373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.382373 (E_RNA) where: Base-Base interactions energy: -243.330 where: short stacking energy: -110.797 Base-Backbone interact. energy: -0.649 local terms energy: -115.403991 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -33.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -318.047066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.047066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.047066 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.032 local terms energy: -101.613808 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -12.916 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -295.575543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.575543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.575543 (E_RNA) where: Base-Base interactions energy: -200.223 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.005 local terms energy: -95.347633 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -125.606617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.606617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.606617 (E_RNA) where: Base-Base interactions energy: -48.218 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.574 local terms energy: -76.815073 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -110.888720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.888720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.888720 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -34.735 Base-Backbone interact. energy: -0.916 local terms energy: -66.974791 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: 2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -106.055652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.055652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.055652 (E_RNA) where: Base-Base interactions energy: -35.067 where: short stacking energy: -32.609 Base-Backbone interact. energy: -0.272 local terms energy: -70.717034 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -1.407 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -393.185484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.185484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.185484 (E_RNA) where: Base-Base interactions energy: -271.145 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.010 local terms energy: -122.030346 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -34.736 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: 324 Temperature: 0.950000 Total energy: -383.136168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.136168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.136168 (E_RNA) where: Base-Base interactions energy: -261.874 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.003 local terms energy: -121.258902 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -34.194 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: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -382.248638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.248638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.248638 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -119.078 Base-Backbone interact. energy: -0.004 local terms energy: -117.855546 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -32.268 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: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -365.976819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.976819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976819 (E_RNA) where: Base-Base interactions energy: -246.964 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.042 local terms energy: -118.970799 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -357.697579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.697579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.697579 (E_RNA) where: Base-Base interactions energy: -239.715 where: short stacking energy: -103.835 Base-Backbone interact. energy: -0.046 local terms energy: -117.935884 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -354.012573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.012573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.012573 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -108.942 Base-Backbone interact. energy: -0.588 local terms energy: -104.776395 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -300.200627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200627 (E_RNA) where: Base-Base interactions energy: -201.907 where: short stacking energy: -76.974 Base-Backbone interact. energy: 1.881 local terms energy: -100.173953 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -121.949460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.949460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.949460 (E_RNA) where: Base-Base interactions energy: -42.415 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.221 local terms energy: -79.312996 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -4.349 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: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -124.673678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.673678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.673678 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -44.915 Base-Backbone interact. energy: -0.241 local terms energy: -74.810885 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -12.698 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: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -99.342350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.342350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342350 (E_RNA) where: Base-Base interactions energy: -39.009 where: short stacking energy: -36.396 Base-Backbone interact. energy: -0.425 local terms energy: -59.907879 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -383.201249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.201249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201249 (E_RNA) where: Base-Base interactions energy: -252.520 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.403 local terms energy: -130.278282 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -378.729351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.729351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.729351 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -122.474 Base-Backbone interact. energy: 0.344 local terms energy: -123.949912 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.595 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: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -373.204209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.204209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.204209 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.061 local terms energy: -118.288579 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -359.159124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.159124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.159124 (E_RNA) where: Base-Base interactions energy: -249.635 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.047 local terms energy: -109.477274 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -353.595707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.595707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.595707 (E_RNA) where: Base-Base interactions energy: -249.278 where: short stacking energy: -118.567 Base-Backbone interact. energy: -0.293 local terms energy: -104.024230 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -319.122476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122476 (E_RNA) where: Base-Base interactions energy: -205.932 where: short stacking energy: -87.009 Base-Backbone interact. energy: 0.623 local terms energy: -113.813889 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -307.174834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.174834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.174834 (E_RNA) where: Base-Base interactions energy: -217.654 where: short stacking energy: -90.914 Base-Backbone interact. energy: -0.489 local terms energy: -89.031630 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -120.819109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.819109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.819109 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -46.790 Base-Backbone interact. energy: -1.144 local terms energy: -72.784215 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -114.377838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.377838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.377838 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -32.233 Base-Backbone interact. energy: 3.146 local terms energy: -69.325408 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -9.390 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: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -96.282510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.282510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.282510 (E_RNA) where: Base-Base interactions energy: -26.481 where: short stacking energy: -20.531 Base-Backbone interact. energy: -0.183 local terms energy: -69.617896 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: 2.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -389.621376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.621376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.621376 (E_RNA) where: Base-Base interactions energy: -267.797 where: short stacking energy: -122.505 Base-Backbone interact. energy: 0.827 local terms energy: -122.651906 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -381.101598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.101598 (E_RNA) where: Base-Base interactions energy: -264.290 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.073 local terms energy: -116.738650 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -17.558 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: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -378.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.723328 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -115.174 Base-Backbone interact. energy: -0.041 local terms energy: -121.453528 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -375.779273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779273 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -110.516 Base-Backbone interact. energy: -0.002 local terms energy: -117.549837 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -20.026 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -369.599753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.599753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.599753 (E_RNA) where: Base-Base interactions energy: -252.182 where: short stacking energy: -110.669 Base-Backbone interact. energy: -0.025 local terms energy: -117.392441 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -352.028289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.028289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.028289 (E_RNA) where: Base-Base interactions energy: -244.047 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.004 local terms energy: -107.976723 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -30.500 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -299.041836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041836 (E_RNA) where: Base-Base interactions energy: -206.885 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.263 local terms energy: -91.893792 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -121.724068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724068 (E_RNA) where: Base-Base interactions energy: -45.355 where: short stacking energy: -37.013 Base-Backbone interact. energy: 0.803 local terms energy: -77.171484 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -6.511 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: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -115.001161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.001161 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -29.261 Base-Backbone interact. energy: -0.139 local terms energy: -70.556440 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -112.732429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.732429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.732429 (E_RNA) where: Base-Base interactions energy: -40.391 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.336 local terms energy: -72.006056 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -390.561633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.561633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.561633 (E_RNA) where: Base-Base interactions energy: -268.259 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.061 local terms energy: -122.241881 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -390.454080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.454080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.454080 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -122.671 Base-Backbone interact. energy: -0.052 local terms energy: -125.838100 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.313 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -378.326147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.326147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.326147 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -108.220 Base-Backbone interact. energy: 0.007 local terms energy: -124.376498 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -373.432087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.432087 (E_RNA) where: Base-Base interactions energy: -266.518 where: short stacking energy: -118.082 Base-Backbone interact. energy: 0.765 local terms energy: -107.679418 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -367.949750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.949750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.949750 (E_RNA) where: Base-Base interactions energy: -259.010 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.828 local terms energy: -108.111749 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -15.089 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: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -353.625766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.625766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.625766 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -103.800 Base-Backbone interact. energy: -0.275 local terms energy: -117.070333 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -312.579821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.579821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.579821 (E_RNA) where: Base-Base interactions energy: -209.073 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.182 local terms energy: -103.324303 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -110.281520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.281520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.281520 (E_RNA) where: Base-Base interactions energy: -50.416 where: short stacking energy: -37.903 Base-Backbone interact. energy: 1.062 local terms energy: -60.927532 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -152.600816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.600816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.600816 (E_RNA) where: Base-Base interactions energy: -77.571 where: short stacking energy: -39.541 Base-Backbone interact. energy: -0.429 local terms energy: -74.600832 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -1.048 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -114.696214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.696214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.696214 (E_RNA) where: Base-Base interactions energy: -62.039 where: short stacking energy: -43.269 Base-Backbone interact. energy: 0.204 local terms energy: -52.861534 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: 0.577 tors. eta vs tors. theta energy: -2.518 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: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -395.274825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.274825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274825 (E_RNA) where: Base-Base interactions energy: -271.044 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.628 local terms energy: -123.602891 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -37.267 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -378.036235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.036235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.036235 (E_RNA) where: Base-Base interactions energy: -258.862 where: short stacking energy: -114.041 Base-Backbone interact. energy: -0.393 local terms energy: -118.780324 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -371.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.519490 (E_RNA) where: Base-Base interactions energy: -250.790 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.321 local terms energy: -120.408454 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -363.443820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443820 (E_RNA) where: Base-Base interactions energy: -252.679 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.203 local terms energy: -110.562282 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -34.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -350.955045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.955045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.955045 (E_RNA) where: Base-Base interactions energy: -237.137 where: short stacking energy: -108.007 Base-Backbone interact. energy: 0.294 local terms energy: -114.112168 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -15.764 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -354.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869220 (E_RNA) where: Base-Base interactions energy: -242.200 where: short stacking energy: -98.547 Base-Backbone interact. energy: -0.031 local terms energy: -112.637868 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -288.685506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.685506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.685506 (E_RNA) where: Base-Base interactions energy: -195.205 where: short stacking energy: -85.616 Base-Backbone interact. energy: -0.441 local terms energy: -93.039663 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -121.699732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.699732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.699732 (E_RNA) where: Base-Base interactions energy: -48.679 where: short stacking energy: -38.170 Base-Backbone interact. energy: 0.385 local terms energy: -73.405458 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -10.598 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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -118.327641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327641 (E_RNA) where: Base-Base interactions energy: -49.018 where: short stacking energy: -38.298 Base-Backbone interact. energy: 0.586 local terms energy: -69.895194 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -179.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.303751 (E_RNA) where: Base-Base interactions energy: -96.766 where: short stacking energy: -48.757 Base-Backbone interact. energy: -1.263 local terms energy: -81.275691 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -9.602 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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -391.718996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.718996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.718996 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -123.088 Base-Backbone interact. energy: -0.006 local terms energy: -129.820132 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -377.999870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.999870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.999870 (E_RNA) where: Base-Base interactions energy: -255.462 where: short stacking energy: -108.849 Base-Backbone interact. energy: -0.117 local terms energy: -122.420553 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -374.515362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.515362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.515362 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -117.210 Base-Backbone interact. energy: -0.039 local terms energy: -119.834427 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -368.040547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.040547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.040547 (E_RNA) where: Base-Base interactions energy: -248.803 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.415 local terms energy: -118.822624 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -362.886315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.886315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.886315 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -110.944 Base-Backbone interact. energy: -0.014 local terms energy: -112.991635 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -32.982 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -367.101095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.101095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.101095 (E_RNA) where: Base-Base interactions energy: -246.256 where: short stacking energy: -101.496 Base-Backbone interact. energy: -0.607 local terms energy: -120.238098 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -259.696902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.696902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.696902 (E_RNA) where: Base-Base interactions energy: -176.037 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.992 local terms energy: -82.667361 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -14.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -121.244262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.244262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.244262 (E_RNA) where: Base-Base interactions energy: -51.537 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.092 local terms energy: -69.615160 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -141.007310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.007310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.007310 (E_RNA) where: Base-Base interactions energy: -63.226 where: short stacking energy: -39.762 Base-Backbone interact. energy: 0.612 local terms energy: -78.392938 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -12.204 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: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -111.739050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.739050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.739050 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -34.885 Base-Backbone interact. energy: 0.972 local terms energy: -51.975301 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -6.373 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: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -385.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.591476 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.047 local terms energy: -128.733292 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -364.134503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.134503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.134503 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.434 local terms energy: -118.698661 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -31.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -372.435720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.435720 (E_RNA) where: Base-Base interactions energy: -250.018 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.001 local terms energy: -122.417122 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -366.807662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.807662 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -103.323 Base-Backbone interact. energy: -0.081 local terms energy: -107.056050 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -359.405033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.405033 (E_RNA) where: Base-Base interactions energy: -242.057 where: short stacking energy: -104.687 Base-Backbone interact. energy: -0.001 local terms energy: -117.347165 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -365.249452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.249452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.249452 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -107.887 Base-Backbone interact. energy: -0.067 local terms energy: -117.038864 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -256.485402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.485402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.485402 (E_RNA) where: Base-Base interactions energy: -158.506 where: short stacking energy: -67.139 Base-Backbone interact. energy: 0.399 local terms energy: -98.378649 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -16.894 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -118.508328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.508328 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -41.323 Base-Backbone interact. energy: 0.403 local terms energy: -68.150052 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -163.932822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.932822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.932822 (E_RNA) where: Base-Base interactions energy: -93.394 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.332 local terms energy: -70.206789 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -2.340 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -99.809286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.809286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.809286 (E_RNA) where: Base-Base interactions energy: -34.179 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.329 local terms energy: -65.300943 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: 1.080 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -385.846987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.846987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.846987 (E_RNA) where: Base-Base interactions energy: -258.537 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.447 local terms energy: -126.862881 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -34.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -386.168026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.168026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168026 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.176 local terms energy: -120.175941 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -370.780730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.780730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.780730 (E_RNA) where: Base-Base interactions energy: -247.256 where: short stacking energy: -113.526 Base-Backbone interact. energy: -0.420 local terms energy: -123.103933 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -350.503990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.503990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.503990 (E_RNA) where: Base-Base interactions energy: -239.344 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.055 local terms energy: -111.105504 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -355.204325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.204325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.204325 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.007 local terms energy: -113.145573 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -357.458024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.458024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.458024 (E_RNA) where: Base-Base interactions energy: -245.196 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.071 local terms energy: -112.190683 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -248.574565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.574565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.574565 (E_RNA) where: Base-Base interactions energy: -145.863 where: short stacking energy: -62.017 Base-Backbone interact. energy: -1.493 local terms energy: -101.217691 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -17.615 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -110.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.745687 (E_RNA) where: Base-Base interactions energy: -34.720 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.071 local terms energy: -75.953980 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -1.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -115.894040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.894040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.894040 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -33.673 Base-Backbone interact. energy: -1.096 local terms energy: -63.438343 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -106.337073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337073 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.162 local terms energy: -64.940985 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -392.416755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416755 (E_RNA) where: Base-Base interactions energy: -257.605 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.633 local terms energy: -134.178804 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -378.891274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891274 (E_RNA) where: Base-Base interactions energy: -255.692 where: short stacking energy: -113.056 Base-Backbone interact. energy: -0.008 local terms energy: -123.191334 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -371.970417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.970417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.970417 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.955 local terms energy: -124.872429 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -370.064157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064157 (E_RNA) where: Base-Base interactions energy: -255.637 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.375 local terms energy: -114.051316 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -368.796326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796326 (E_RNA) where: Base-Base interactions energy: -258.302 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.029 local terms energy: -110.464866 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -359.214285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.214285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.214285 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -101.771 Base-Backbone interact. energy: 0.574 local terms energy: -121.691585 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -219.976732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.976732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.976732 (E_RNA) where: Base-Base interactions energy: -137.282 where: short stacking energy: -50.496 Base-Backbone interact. energy: 0.847 local terms energy: -83.541892 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -129.048885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.048885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.048885 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.792 local terms energy: -80.124761 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -114.151691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.151691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.151691 (E_RNA) where: Base-Base interactions energy: -50.485 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.974 local terms energy: -62.693026 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: 2.126 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -106.991317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.991317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.991317 (E_RNA) where: Base-Base interactions energy: -39.148 where: short stacking energy: -37.959 Base-Backbone interact. energy: -0.015 local terms energy: -67.828173 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -385.899705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.899705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.899705 (E_RNA) where: Base-Base interactions energy: -255.131 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.057 local terms energy: -130.712032 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.593 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -382.898128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.898128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.898128 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.042 local terms energy: -124.914997 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -37.202 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: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -374.039536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.039536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.039536 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.003 local terms energy: -115.244170 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -368.743032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.743032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.743032 (E_RNA) where: Base-Base interactions energy: -248.729 where: short stacking energy: -102.838 Base-Backbone interact. energy: -0.002 local terms energy: -120.012014 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -14.837 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -366.658126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.658126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.658126 (E_RNA) where: Base-Base interactions energy: -247.702 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.327 local terms energy: -118.628875 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -30.571 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: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -352.802509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.802509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.802509 (E_RNA) where: Base-Base interactions energy: -240.254 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.816 local terms energy: -111.732014 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -237.713491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.713491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.713491 (E_RNA) where: Base-Base interactions energy: -160.526 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.438 local terms energy: -76.749190 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -115.941331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.941331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.941331 (E_RNA) where: Base-Base interactions energy: -51.441 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.496 local terms energy: -64.004242 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -121.237038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.237038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.237038 (E_RNA) where: Base-Base interactions energy: -59.884 where: short stacking energy: -37.039 Base-Backbone interact. energy: -0.629 local terms energy: -60.724061 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.500 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -111.631287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.631287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.631287 (E_RNA) where: Base-Base interactions energy: -49.599 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.447 local terms energy: -61.584670 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -380.404642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404642 (E_RNA) where: Base-Base interactions energy: -252.411 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.377 local terms energy: -127.617186 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -379.734955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.734955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.734955 (E_RNA) where: Base-Base interactions energy: -254.401 where: short stacking energy: -116.934 Base-Backbone interact. energy: -0.003 local terms energy: -125.330296 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -34.188 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: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -379.160448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.160448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.160448 (E_RNA) where: Base-Base interactions energy: -254.907 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.930 local terms energy: -123.323539 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -375.225184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.225184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.225184 (E_RNA) where: Base-Base interactions energy: -257.141 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.000 local terms energy: -118.084161 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -373.619918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.619918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.619918 (E_RNA) where: Base-Base interactions energy: -262.660 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.069 local terms energy: -110.891358 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -36.468 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -346.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.002810 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.010 local terms energy: -108.252799 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -30.724 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -226.896662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.896662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.896662 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -63.871 Base-Backbone interact. energy: 1.910 local terms energy: -81.728895 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -10.491 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -119.838844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.838844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.838844 (E_RNA) where: Base-Base interactions energy: -49.641 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.585 local terms energy: -69.612647 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -110.402254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402254 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.219 local terms energy: -69.074011 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -11.300 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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -111.591879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.591879 (E_RNA) where: Base-Base interactions energy: -52.106 where: short stacking energy: -43.000 Base-Backbone interact. energy: -0.526 local terms energy: -58.960630 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -392.150669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.150669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.150669 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -119.674 Base-Backbone interact. energy: 0.318 local terms energy: -127.633192 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -379.550650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.550650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.550650 (E_RNA) where: Base-Base interactions energy: -262.233 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.041 local terms energy: -117.276369 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -384.639088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.639088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.639088 (E_RNA) where: Base-Base interactions energy: -259.247 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.239 local terms energy: -125.153019 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -366.283440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.283440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.283440 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -108.816 Base-Backbone interact. energy: -1.762 local terms energy: -118.366198 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -362.952181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.952181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.952181 (E_RNA) where: Base-Base interactions energy: -250.237 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.877 local terms energy: -111.838628 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -355.015298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.015298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.015298 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -115.195 Base-Backbone interact. energy: -0.002 local terms energy: -106.477486 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -248.958587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.958587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.958587 (E_RNA) where: Base-Base interactions energy: -158.293 where: short stacking energy: -79.890 Base-Backbone interact. energy: -0.919 local terms energy: -89.746992 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -18.792 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: 335 Temperature: 1.250000 Total energy: -129.620877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.620877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.620877 (E_RNA) where: Base-Base interactions energy: -42.813 where: short stacking energy: -41.026 Base-Backbone interact. energy: 1.925 local terms energy: -88.732508 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -113.467540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.467540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.467540 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.231 local terms energy: -64.400653 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: 2.259 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: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -104.862574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.862574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.862574 (E_RNA) where: Base-Base interactions energy: -34.867 where: short stacking energy: -31.179 Base-Backbone interact. energy: -0.430 local terms energy: -69.566332 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: 2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -389.322875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.322875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.322875 (E_RNA) where: Base-Base interactions energy: -270.059 where: short stacking energy: -112.199 Base-Backbone interact. energy: -2.291 local terms energy: -116.972554 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -398.994233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.994233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.994233 (E_RNA) where: Base-Base interactions energy: -272.847 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.659 local terms energy: -125.488268 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -37.876 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -375.219807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.219807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.219807 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.011 local terms energy: -122.323752 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -377.074656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.074656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.074656 (E_RNA) where: Base-Base interactions energy: -260.703 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.013 local terms energy: -116.358809 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.266 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -371.545741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.545741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545741 (E_RNA) where: Base-Base interactions energy: -248.823 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.008 local terms energy: -122.714695 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.284 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -365.317482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.317482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.317482 (E_RNA) where: Base-Base interactions energy: -250.464 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.322 local terms energy: -114.531435 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -268.949567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949567 (E_RNA) where: Base-Base interactions energy: -174.855 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.627 local terms energy: -93.467141 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -116.621849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.621849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.621849 (E_RNA) where: Base-Base interactions energy: -46.302 where: short stacking energy: -27.372 Base-Backbone interact. energy: -1.457 local terms energy: -68.862827 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -5.783 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -105.209326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.209326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.209326 (E_RNA) where: Base-Base interactions energy: -34.786 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.155 local terms energy: -70.267813 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -2.407 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: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -115.288229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.288229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.288229 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -27.176 Base-Backbone interact. energy: 0.269 local terms energy: -68.507656 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -396.976114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.976114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.976114 (E_RNA) where: Base-Base interactions energy: -262.198 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.439 local terms energy: -134.339222 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -386.096391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.096391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.096391 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.042 local terms energy: -124.752020 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -372.388598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.388598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.388598 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -114.353 Base-Backbone interact. energy: -0.017 local terms energy: -120.831561 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -369.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.347851 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.042 local terms energy: -116.116688 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -356.040812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.040812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.040812 (E_RNA) where: Base-Base interactions energy: -245.563 where: short stacking energy: -109.657 Base-Backbone interact. energy: -0.001 local terms energy: -110.476839 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -32.642 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -354.205752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.205752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.205752 (E_RNA) where: Base-Base interactions energy: -242.782 where: short stacking energy: -109.566 Base-Backbone interact. energy: -0.360 local terms energy: -111.063618 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -29.525 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: 337 Temperature: 1.200000 Total energy: -286.190313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.190313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190313 (E_RNA) where: Base-Base interactions energy: -177.548 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.521 local terms energy: -108.121008 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -19.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -135.728853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.728853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.728853 (E_RNA) where: Base-Base interactions energy: -65.209 where: short stacking energy: -41.263 Base-Backbone interact. energy: -1.115 local terms energy: -69.405036 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -124.829394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829394 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -48.817 Base-Backbone interact. energy: 0.927 local terms energy: -67.024399 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -97.690518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.690518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.690518 (E_RNA) where: Base-Base interactions energy: -30.657 where: short stacking energy: -26.751 Base-Backbone interact. energy: -0.502 local terms energy: -66.531441 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: 6.133 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -391.698638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.698638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.698638 (E_RNA) where: Base-Base interactions energy: -270.146 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.437 local terms energy: -121.115971 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -17.514 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: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -378.595786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595786 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -121.626 Base-Backbone interact. energy: -0.052 local terms energy: -117.937605 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -18.549 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -389.978078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.978078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.978078 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -123.749 Base-Backbone interact. energy: -0.071 local terms energy: -125.298568 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -37.648 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -367.388041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.388041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.388041 (E_RNA) where: Base-Base interactions energy: -241.794 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.064 local terms energy: -125.530873 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -32.873 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: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -359.207997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.207997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.207997 (E_RNA) where: Base-Base interactions energy: -252.877 where: short stacking energy: -107.454 Base-Backbone interact. energy: 2.401 local terms energy: -108.731553 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -31.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -350.516842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.516842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.516842 (E_RNA) where: Base-Base interactions energy: -236.712 where: short stacking energy: -97.848 Base-Backbone interact. energy: 1.348 local terms energy: -115.153351 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -14.969 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -290.141470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.141470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.141470 (E_RNA) where: Base-Base interactions energy: -194.365 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.348 local terms energy: -95.428066 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -19.869 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -111.277836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.277836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.277836 (E_RNA) where: Base-Base interactions energy: -34.568 where: short stacking energy: -29.353 Base-Backbone interact. energy: 1.439 local terms energy: -78.148554 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -1.833 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -122.061207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.061207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.061207 (E_RNA) where: Base-Base interactions energy: -69.272 where: short stacking energy: -41.377 Base-Backbone interact. energy: -0.417 local terms energy: -52.372356 where: bonds (distance) C4'-P energy: -11.451 bonds (distance) P-C4' energy: -6.436 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -7.439 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.583668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.583668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.583668 (E_RNA) where: Base-Base interactions energy: -35.978 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.161 local terms energy: -72.445350 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -391.590464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.590464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.590464 (E_RNA) where: Base-Base interactions energy: -269.531 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.012 local terms energy: -122.047015 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -385.602824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.602824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.602824 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.295 local terms energy: -117.536722 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.009 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: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -372.433147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.433147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.433147 (E_RNA) where: Base-Base interactions energy: -250.312 where: short stacking energy: -110.088 Base-Backbone interact. energy: -1.261 local terms energy: -120.860631 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -14.581 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -369.591017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.591017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.591017 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.198 local terms energy: -111.149729 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.257 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: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -364.860533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.860533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.860533 (E_RNA) where: Base-Base interactions energy: -243.281 where: short stacking energy: -104.398 Base-Backbone interact. energy: -0.171 local terms energy: -121.407827 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -32.928 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -349.131064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.131064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.131064 (E_RNA) where: Base-Base interactions energy: -242.313 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.067 local terms energy: -106.751434 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -267.086332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.086332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.086332 (E_RNA) where: Base-Base interactions energy: -169.409 where: short stacking energy: -66.797 Base-Backbone interact. energy: -0.163 local terms energy: -97.514152 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -117.949197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.949197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.949197 (E_RNA) where: Base-Base interactions energy: -54.826 where: short stacking energy: -34.056 Base-Backbone interact. energy: 1.314 local terms energy: -64.436886 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 2.146 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -112.539430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539430 (E_RNA) where: Base-Base interactions energy: -43.635 where: short stacking energy: -43.635 Base-Backbone interact. energy: 1.147 local terms energy: -70.051731 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -109.372590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.372590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.372590 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -20.782 Base-Backbone interact. energy: -0.436 local terms energy: -64.517798 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: 1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -390.425709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.425709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.425709 (E_RNA) where: Base-Base interactions energy: -267.164 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.280 local terms energy: -122.981738 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -379.223559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.223559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.223559 (E_RNA) where: Base-Base interactions energy: -257.401 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.501 local terms energy: -121.321664 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -38.569 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -376.116294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.116294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.116294 (E_RNA) where: Base-Base interactions energy: -262.557 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.010 local terms energy: -113.549284 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -364.407390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.407390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.407390 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -108.385 Base-Backbone interact. energy: -0.043 local terms energy: -115.985617 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -15.899 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -365.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.330977 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.014 local terms energy: -109.981462 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.081 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -314.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.546843 (E_RNA) where: Base-Base interactions energy: -203.189 where: short stacking energy: -91.852 Base-Backbone interact. energy: 0.068 local terms energy: -111.426232 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.659 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: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -269.580736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.580736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.580736 (E_RNA) where: Base-Base interactions energy: -194.220 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.177 local terms energy: -75.184052 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -128.131584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.131584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.131584 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -37.488 Base-Backbone interact. energy: -0.227 local terms energy: -73.854609 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -105.358777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.358777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.358777 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -38.589 Base-Backbone interact. energy: -0.296 local terms energy: -63.279494 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -104.885967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.885967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.885967 (E_RNA) where: Base-Base interactions energy: -43.997 where: short stacking energy: -26.837 Base-Backbone interact. energy: -1.088 local terms energy: -59.800577 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -8.279 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: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -391.937949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.937949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.937949 (E_RNA) where: Base-Base interactions energy: -265.691 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.534 local terms energy: -125.713469 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -372.946879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.946879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.946879 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.060 local terms energy: -117.570743 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -377.438802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.438802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.438802 (E_RNA) where: Base-Base interactions energy: -251.819 where: short stacking energy: -112.805 Base-Backbone interact. energy: -0.001 local terms energy: -125.618832 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -35.642 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -362.289214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.289214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.289214 (E_RNA) where: Base-Base interactions energy: -240.293 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.280 local terms energy: -121.716924 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -354.721687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.721687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.721687 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -102.245 Base-Backbone interact. energy: -0.209 local terms energy: -115.148312 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.888 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -339.695555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.695555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.695555 (E_RNA) where: Base-Base interactions energy: -232.587 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.027 local terms energy: -107.080742 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -8.943 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: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -271.176504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.176504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.176504 (E_RNA) where: Base-Base interactions energy: -178.425 where: short stacking energy: -79.460 Base-Backbone interact. energy: -0.146 local terms energy: -92.605330 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.230 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: 341 Temperature: 1.250000 Total energy: -124.364101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.364101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.364101 (E_RNA) where: Base-Base interactions energy: -57.153 where: short stacking energy: -36.103 Base-Backbone interact. energy: -1.418 local terms energy: -65.793137 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -106.256609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.256609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.256609 (E_RNA) where: Base-Base interactions energy: -34.617 where: short stacking energy: -32.366 Base-Backbone interact. energy: -0.603 local terms energy: -71.036239 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -107.234702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.234702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.234702 (E_RNA) where: Base-Base interactions energy: -40.181 where: short stacking energy: -38.213 Base-Backbone interact. energy: -0.317 local terms energy: -66.737254 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -387.994550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.994550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.994550 (E_RNA) where: Base-Base interactions energy: -270.155 where: short stacking energy: -123.967 Base-Backbone interact. energy: -0.011 local terms energy: -117.828629 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -34.911 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -384.512809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.512809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.512809 (E_RNA) where: Base-Base interactions energy: -261.638 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.800 local terms energy: -122.074200 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -377.254225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254225 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.050 local terms energy: -118.588187 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -376.512725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.512725 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -109.218 Base-Backbone interact. energy: -0.046 local terms energy: -125.403636 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -353.190101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.190101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.190101 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -113.994 Base-Backbone interact. energy: 0.556 local terms energy: -105.592774 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -357.866246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.866246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.866246 (E_RNA) where: Base-Base interactions energy: -246.204 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.863 local terms energy: -110.799056 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -30.240 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -135.122673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.122673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.122673 (E_RNA) where: Base-Base interactions energy: -59.173 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.406 local terms energy: -75.544508 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -8.181 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -266.350915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.350915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.350915 (E_RNA) where: Base-Base interactions energy: -166.639 where: short stacking energy: -78.839 Base-Backbone interact. energy: -1.457 local terms energy: -98.254386 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -25.569 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: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -108.383569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.383569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.383569 (E_RNA) where: Base-Base interactions energy: -35.725 where: short stacking energy: -35.725 Base-Backbone interact. energy: -0.411 local terms energy: -72.248204 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -7.704 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -96.928157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.928157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.928157 (E_RNA) where: Base-Base interactions energy: -40.154 where: short stacking energy: -25.291 Base-Backbone interact. energy: -0.424 local terms energy: -56.350788 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -7.787 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -393.641102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.641102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.641102 (E_RNA) where: Base-Base interactions energy: -271.695 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.053 local terms energy: -121.892359 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -375.875941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.875941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875941 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -119.967 Base-Backbone interact. energy: -0.614 local terms energy: -118.721034 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -34.573 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -371.743721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.743721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.743721 (E_RNA) where: Base-Base interactions energy: -247.776 where: short stacking energy: -106.329 Base-Backbone interact. energy: -0.180 local terms energy: -123.787596 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -32.065 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -367.970543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.970543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.970543 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.030 local terms energy: -127.025939 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -338.894125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.894125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.894125 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -101.094 Base-Backbone interact. energy: -0.805 local terms energy: -111.004634 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -31.929 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: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -347.845213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.845213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.845213 (E_RNA) where: Base-Base interactions energy: -232.955 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.529 local terms energy: -114.361222 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -125.884523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.884523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.884523 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -37.389 Base-Backbone interact. energy: 0.425 local terms energy: -88.920516 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -254.437321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.437321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.437321 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -63.520 Base-Backbone interact. energy: -0.482 local terms energy: -90.432401 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -13.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -104.867838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.867838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.867838 (E_RNA) where: Base-Base interactions energy: -31.419 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.278 local terms energy: -73.170875 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -104.648196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.648196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.648196 (E_RNA) where: Base-Base interactions energy: -41.051 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.683 local terms energy: -62.913864 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -2.193 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -382.190275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.190275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.190275 (E_RNA) where: Base-Base interactions energy: -262.058 where: short stacking energy: -121.132 Base-Backbone interact. energy: -0.003 local terms energy: -120.129170 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -387.305542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.305542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.305542 (E_RNA) where: Base-Base interactions energy: -268.425 where: short stacking energy: -119.137 Base-Backbone interact. energy: -0.082 local terms energy: -118.799370 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -398.189898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189898 (E_RNA) where: Base-Base interactions energy: -264.977 where: short stacking energy: -119.916 Base-Backbone interact. energy: -0.001 local terms energy: -133.211638 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -367.053459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.053459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.053459 (E_RNA) where: Base-Base interactions energy: -251.350 where: short stacking energy: -110.551 Base-Backbone interact. energy: -0.018 local terms energy: -115.685145 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -359.445888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.445888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.445888 (E_RNA) where: Base-Base interactions energy: -238.885 where: short stacking energy: -104.626 Base-Backbone interact. energy: 0.053 local terms energy: -120.613524 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -34.088 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -352.151534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.151534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.151534 (E_RNA) where: Base-Base interactions energy: -238.195 where: short stacking energy: -109.980 Base-Backbone interact. energy: -0.080 local terms energy: -113.876422 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -15.830 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: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -248.499321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.499321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.499321 (E_RNA) where: Base-Base interactions energy: -160.336 where: short stacking energy: -74.012 Base-Backbone interact. energy: 1.754 local terms energy: -89.917735 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -124.455902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.455902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.455902 (E_RNA) where: Base-Base interactions energy: -51.776 where: short stacking energy: -40.652 Base-Backbone interact. energy: -0.468 local terms energy: -72.212046 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -4.805 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: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -133.627198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.627198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.627198 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.080 local terms energy: -76.763759 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -104.981832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.981832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.981832 (E_RNA) where: Base-Base interactions energy: -40.436 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.230 local terms energy: -64.315818 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -3.135 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: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -396.599427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.599427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.599427 (E_RNA) where: Base-Base interactions energy: -273.166 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.229 local terms energy: -123.204755 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -388.041286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.041286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.041286 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.001 local terms energy: -125.490223 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -373.186427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.186427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.186427 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.867 local terms energy: -114.553761 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.894 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: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -366.010676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.010676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.010676 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.188 local terms energy: -118.463131 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -362.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.915961 (E_RNA) where: Base-Base interactions energy: -256.909 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.002 local terms energy: -106.004862 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -32.678 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -361.178171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.178171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.178171 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.002 local terms energy: -115.713392 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -16.256 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -238.112279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.112279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112279 (E_RNA) where: Base-Base interactions energy: -152.248 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.105 local terms energy: -85.759373 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -18.472 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: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -134.537398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.537398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.537398 (E_RNA) where: Base-Base interactions energy: -45.537 where: short stacking energy: -45.537 Base-Backbone interact. energy: -0.676 local terms energy: -88.324409 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -118.729890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.729890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.729890 (E_RNA) where: Base-Base interactions energy: -39.312 where: short stacking energy: -39.312 Base-Backbone interact. energy: -0.585 local terms energy: -78.833619 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.470 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: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -114.700686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.700686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.700686 (E_RNA) where: Base-Base interactions energy: -45.439 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.935 local terms energy: -68.326215 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -385.554449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.554449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.554449 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.003 local terms energy: -119.188229 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -384.017593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.017593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.017593 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.014 local terms energy: -112.315057 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -373.677032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.677032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.677032 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.001 local terms energy: -121.414801 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -368.434940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.434940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.434940 (E_RNA) where: Base-Base interactions energy: -252.773 where: short stacking energy: -109.242 Base-Backbone interact. energy: -0.059 local terms energy: -115.603274 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -30.975 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: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -360.980856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.980856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.980856 (E_RNA) where: Base-Base interactions energy: -235.983 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.787 local terms energy: -124.210215 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -359.478116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.478116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.478116 (E_RNA) where: Base-Base interactions energy: -246.820 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.802 local terms energy: -111.856507 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -219.640039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.640039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.640039 (E_RNA) where: Base-Base interactions energy: -143.600 where: short stacking energy: -63.841 Base-Backbone interact. energy: -0.910 local terms energy: -75.129872 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -5.974 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -127.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.402397 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -50.526 Base-Backbone interact. energy: -0.085 local terms energy: -62.434340 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -8.712 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -10.086 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -125.294922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.294922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.294922 (E_RNA) where: Base-Base interactions energy: -41.132 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.374 local terms energy: -83.788848 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -108.840529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.840529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.840529 (E_RNA) where: Base-Base interactions energy: -33.850 where: short stacking energy: -30.168 Base-Backbone interact. energy: -0.133 local terms energy: -74.858296 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -384.819361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.819361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.819361 (E_RNA) where: Base-Base interactions energy: -250.181 where: short stacking energy: -115.992 Base-Backbone interact. energy: -1.149 local terms energy: -133.489701 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -38.719 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -385.035538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.035538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035538 (E_RNA) where: Base-Base interactions energy: -261.764 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.509 local terms energy: -122.762314 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -385.054156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.054156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.054156 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.248 local terms energy: -120.008554 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -374.720965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.720965 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -117.761 Base-Backbone interact. energy: 0.297 local terms energy: -120.752588 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -375.175474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.175474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.175474 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.618 local terms energy: -125.399368 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -18.827 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -356.981589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.981589 (E_RNA) where: Base-Base interactions energy: -245.944 where: short stacking energy: -111.404 Base-Backbone interact. energy: -0.182 local terms energy: -110.855922 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -273.066912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.066912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.066912 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -69.013 Base-Backbone interact. energy: -0.761 local terms energy: -90.143055 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -113.655841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.655841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.655841 (E_RNA) where: Base-Base interactions energy: -37.256 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.044 local terms energy: -76.356547 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -9.822 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: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -144.334210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.334210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.334210 (E_RNA) where: Base-Base interactions energy: -81.038 where: short stacking energy: -46.791 Base-Backbone interact. energy: 0.305 local terms energy: -63.600507 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -117.077620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.077620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.077620 (E_RNA) where: Base-Base interactions energy: -40.526 where: short stacking energy: -38.533 Base-Backbone interact. energy: -0.705 local terms energy: -75.846274 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -396.165531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.165531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.165531 (E_RNA) where: Base-Base interactions energy: -263.627 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.500 local terms energy: -132.037578 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -379.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.404598 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.894 local terms energy: -120.579702 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -371.428588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.428588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.428588 (E_RNA) where: Base-Base interactions energy: -253.043 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.054 local terms energy: -118.331251 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -19.006 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -377.765532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.765532 (E_RNA) where: Base-Base interactions energy: -251.907 where: short stacking energy: -113.690 Base-Backbone interact. energy: -0.684 local terms energy: -125.174596 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -356.642483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.642483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.642483 (E_RNA) where: Base-Base interactions energy: -243.071 where: short stacking energy: -99.182 Base-Backbone interact. energy: -0.127 local terms energy: -113.445063 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -31.551 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: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -352.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.019032 (E_RNA) where: Base-Base interactions energy: -229.963 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.833 local terms energy: -121.222491 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -31.654 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -271.762265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.762265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.762265 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.231 local terms energy: -84.101015 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -123.670479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.670479 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -32.518 Base-Backbone interact. energy: -0.074 local terms energy: -65.011273 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -138.389008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.389008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.389008 (E_RNA) where: Base-Base interactions energy: -71.401 where: short stacking energy: -40.444 Base-Backbone interact. energy: 1.751 local terms energy: -68.738614 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -109.039920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.039920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039920 (E_RNA) where: Base-Base interactions energy: -49.476 where: short stacking energy: -46.269 Base-Backbone interact. energy: -0.478 local terms energy: -59.085635 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -0.860 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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -397.056399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.056399 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.001 local terms energy: -133.165085 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -387.716688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.716688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.716688 (E_RNA) where: Base-Base interactions energy: -267.489 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.012 local terms energy: -120.215624 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -19.792 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: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -379.721172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.721172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.721172 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -113.452 Base-Backbone interact. energy: -0.692 local terms energy: -118.899763 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -17.110 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -367.725574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.725574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.725574 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.047 local terms energy: -120.003666 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -363.346420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.346420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.346420 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.098 local terms energy: -110.856847 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -354.016871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.016871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.016871 (E_RNA) where: Base-Base interactions energy: -249.738 where: short stacking energy: -106.231 Base-Backbone interact. energy: -0.004 local terms energy: -104.275629 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -274.187562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.187562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.187562 (E_RNA) where: Base-Base interactions energy: -179.928 where: short stacking energy: -77.155 Base-Backbone interact. energy: -0.164 local terms energy: -94.095037 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -124.169312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.169312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.169312 (E_RNA) where: Base-Base interactions energy: -46.715 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.031 local terms energy: -77.423739 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -114.332730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.332730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.332730 (E_RNA) where: Base-Base interactions energy: -49.047 where: short stacking energy: -40.315 Base-Backbone interact. energy: 0.221 local terms energy: -65.506790 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -1.819 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: 349 Temperature: 1.350000 Total energy: -100.302309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.302309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302309 (E_RNA) where: Base-Base interactions energy: -48.518 where: short stacking energy: -27.571 Base-Backbone interact. energy: 0.052 local terms energy: -51.836145 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -393.148402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.148402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148402 (E_RNA) where: Base-Base interactions energy: -261.521 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.580 local terms energy: -131.047034 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -389.017857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.017857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.017857 (E_RNA) where: Base-Base interactions energy: -263.348 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.002 local terms energy: -125.668612 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.554 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: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -385.994715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.994715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.994715 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -123.050 Base-Backbone interact. energy: -0.081 local terms energy: -126.401092 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -19.851 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -378.250812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250812 (E_RNA) where: Base-Base interactions energy: -259.615 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.007 local terms energy: -118.629115 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -17.437 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -370.389390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.389390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.389390 (E_RNA) where: Base-Base interactions energy: -250.503 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.012 local terms energy: -119.875021 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -352.709017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.709017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.709017 (E_RNA) where: Base-Base interactions energy: -234.601 where: short stacking energy: -108.782 Base-Backbone interact. energy: -0.186 local terms energy: -117.922302 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -30.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -274.297987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.297987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.297987 (E_RNA) where: Base-Base interactions energy: -176.143 where: short stacking energy: -76.352 Base-Backbone interact. energy: -0.717 local terms energy: -97.438801 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -146.346599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.346599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.346599 (E_RNA) where: Base-Base interactions energy: -63.434 where: short stacking energy: -54.174 Base-Backbone interact. energy: -0.102 local terms energy: -82.810782 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -10.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -120.691801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.691801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.691801 (E_RNA) where: Base-Base interactions energy: -41.943 where: short stacking energy: -40.523 Base-Backbone interact. energy: -0.607 local terms energy: -78.142037 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -4.446 tors. eta vs tors. theta energy: -3.007 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: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -106.718911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.718911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.718911 (E_RNA) where: Base-Base interactions energy: -39.357 where: short stacking energy: -35.961 Base-Backbone interact. energy: -0.508 local terms energy: -66.853826 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -5.450 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -388.741190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.741190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.741190 (E_RNA) where: Base-Base interactions energy: -258.634 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.023 local terms energy: -130.083805 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -37.985 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -386.818377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.818377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.818377 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.514 local terms energy: -118.686079 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -383.879109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.879109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879109 (E_RNA) where: Base-Base interactions energy: -262.709 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.141 local terms energy: -121.029996 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.926 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: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -368.030516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.030516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030516 (E_RNA) where: Base-Base interactions energy: -247.278 where: short stacking energy: -115.899 Base-Backbone interact. energy: 2.460 local terms energy: -123.212616 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -359.916807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.916807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.916807 (E_RNA) where: Base-Base interactions energy: -246.118 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.235 local terms energy: -113.563598 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -31.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -344.574316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.574316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.574316 (E_RNA) where: Base-Base interactions energy: -237.826 where: short stacking energy: -100.915 Base-Backbone interact. energy: -0.018 local terms energy: -106.730501 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -29.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -264.575689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.575689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.575689 (E_RNA) where: Base-Base interactions energy: -166.919 where: short stacking energy: -77.093 Base-Backbone interact. energy: -0.266 local terms energy: -97.391620 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -121.790441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.790441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.790441 (E_RNA) where: Base-Base interactions energy: -38.835 where: short stacking energy: -37.074 Base-Backbone interact. energy: -0.213 local terms energy: -82.742093 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -126.044423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.044423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.044423 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.161 local terms energy: -81.123635 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -14.482 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: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -126.904611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.904611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.904611 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.165 local terms energy: -58.450939 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -393.649679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.649679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.649679 (E_RNA) where: Base-Base interactions energy: -266.066 where: short stacking energy: -117.990 Base-Backbone interact. energy: -0.134 local terms energy: -127.450407 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -392.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.783163 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.544 local terms energy: -127.428938 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -378.112238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.112238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.112238 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.057 local terms energy: -114.364450 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -17.808 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -375.082080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.082080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.082080 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.576 local terms energy: -117.154753 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -34.131 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -366.916367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.916367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.916367 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -112.547 Base-Backbone interact. energy: -0.580 local terms energy: -102.630970 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.737 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: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -342.903961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.903961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.903961 (E_RNA) where: Base-Base interactions energy: -235.120 where: short stacking energy: -105.987 Base-Backbone interact. energy: -0.218 local terms energy: -107.566295 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -263.423145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.423145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.423145 (E_RNA) where: Base-Base interactions energy: -182.992 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.286 local terms energy: -80.146005 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -125.067630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.067630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.067630 (E_RNA) where: Base-Base interactions energy: -59.768 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.339 local terms energy: -64.960187 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -0.489 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -126.006736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.006736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.006736 (E_RNA) where: Base-Base interactions energy: -52.846 where: short stacking energy: -49.838 Base-Backbone interact. energy: 2.177 local terms energy: -75.337610 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -7.601 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -111.697100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.697100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.697100 (E_RNA) where: Base-Base interactions energy: -41.249 where: short stacking energy: -40.963 Base-Backbone interact. energy: -0.818 local terms energy: -69.629436 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -9.586 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -7.998 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: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -397.925511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.925511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.925511 (E_RNA) where: Base-Base interactions energy: -265.020 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.030 local terms energy: -132.875952 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -375.148428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.148428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.148428 (E_RNA) where: Base-Base interactions energy: -259.851 where: short stacking energy: -113.329 Base-Backbone interact. energy: -1.439 local terms energy: -113.858612 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -376.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452797 (E_RNA) where: Base-Base interactions energy: -257.009 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.000 local terms energy: -119.443569 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -385.725146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.725146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725146 (E_RNA) where: Base-Base interactions energy: -261.130 where: short stacking energy: -121.910 Base-Backbone interact. energy: -0.053 local terms energy: -124.542628 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -369.869245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.869245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.869245 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -114.617 Base-Backbone interact. energy: -0.130 local terms energy: -110.868187 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -32.777 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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -348.930681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.930681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.930681 (E_RNA) where: Base-Base interactions energy: -242.151 where: short stacking energy: -102.463 Base-Backbone interact. energy: -0.444 local terms energy: -106.335433 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -282.018412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.018412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.018412 (E_RNA) where: Base-Base interactions energy: -193.571 where: short stacking energy: -78.733 Base-Backbone interact. energy: -0.103 local terms energy: -88.343869 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -126.508260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.508260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.508260 (E_RNA) where: Base-Base interactions energy: -57.641 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.991 local terms energy: -67.875737 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -106.725925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.725925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.725925 (E_RNA) where: Base-Base interactions energy: -28.627 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.303 local terms energy: -77.796344 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -116.895612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895612 (E_RNA) where: Base-Base interactions energy: -67.601 where: short stacking energy: -44.363 Base-Backbone interact. energy: 0.239 local terms energy: -49.533989 where: bonds (distance) C4'-P energy: -8.155 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -398.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984778 (E_RNA) where: Base-Base interactions energy: -270.405 where: short stacking energy: -119.298 Base-Backbone interact. energy: 0.094 local terms energy: -128.673713 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -382.310880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.310880 (E_RNA) where: Base-Base interactions energy: -258.844 where: short stacking energy: -116.917 Base-Backbone interact. energy: -0.095 local terms energy: -123.370910 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.452 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -371.034272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.034272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.034272 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -123.159 Base-Backbone interact. energy: -0.233 local terms energy: -113.419199 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.736 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -360.551703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.551703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.551703 (E_RNA) where: Base-Base interactions energy: -251.450 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.038 local terms energy: -109.063190 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -31.076 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -360.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.786674 (E_RNA) where: Base-Base interactions energy: -249.791 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.117 local terms energy: -110.878290 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -332.590277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.590277 (E_RNA) where: Base-Base interactions energy: -225.656 where: short stacking energy: -98.920 Base-Backbone interact. energy: -0.013 local terms energy: -106.920809 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -28.642 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: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -286.101928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101928 (E_RNA) where: Base-Base interactions energy: -183.469 where: short stacking energy: -78.041 Base-Backbone interact. energy: -0.492 local terms energy: -102.141043 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -23.922 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -126.919118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.919118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.919118 (E_RNA) where: Base-Base interactions energy: -62.790 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.428 local terms energy: -63.701111 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -5.078 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -112.778654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.778654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.778654 (E_RNA) where: Base-Base interactions energy: -41.958 where: short stacking energy: -40.478 Base-Backbone interact. energy: 0.178 local terms energy: -70.998971 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -116.222052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.222052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.222052 (E_RNA) where: Base-Base interactions energy: -52.380 where: short stacking energy: -47.551 Base-Backbone interact. energy: 0.777 local terms energy: -64.619165 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -390.412918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.412918 (E_RNA) where: Base-Base interactions energy: -264.568 where: short stacking energy: -124.320 Base-Backbone interact. energy: 0.487 local terms energy: -126.332661 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -386.890086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.890086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.890086 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.008 local terms energy: -121.885529 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -374.733103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.733103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.733103 (E_RNA) where: Base-Base interactions energy: -261.159 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.133 local terms energy: -113.441467 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -360.435990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.435990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435990 (E_RNA) where: Base-Base interactions energy: -241.443 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.767 local terms energy: -118.225031 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -30.026 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -355.219166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.219166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.219166 (E_RNA) where: Base-Base interactions energy: -235.610 where: short stacking energy: -108.497 Base-Backbone interact. energy: -0.007 local terms energy: -119.602777 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.915 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: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -308.490123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.490123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.490123 (E_RNA) where: Base-Base interactions energy: -201.331 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.244 local terms energy: -106.914161 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -25.683 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -342.967276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.967276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.967276 (E_RNA) where: Base-Base interactions energy: -238.978 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.054 local terms energy: -103.935901 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -124.316412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.316412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.316412 (E_RNA) where: Base-Base interactions energy: -53.002 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.547 local terms energy: -70.767485 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: 1.125 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: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -102.292128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.292128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.292128 (E_RNA) where: Base-Base interactions energy: -45.728 where: short stacking energy: -24.308 Base-Backbone interact. energy: 0.328 local terms energy: -56.892134 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -1.149 tors. eta vs tors. theta energy: 7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -105.142159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.142159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.142159 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -37.056 Base-Backbone interact. energy: -0.646 local terms energy: -65.515660 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: 0.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -396.116068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.116068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.116068 (E_RNA) where: Base-Base interactions energy: -273.101 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.151 local terms energy: -122.864096 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -384.032408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.032408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.032408 (E_RNA) where: Base-Base interactions energy: -267.488 where: short stacking energy: -113.832 Base-Backbone interact. energy: -0.987 local terms energy: -115.557404 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -14.193 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -388.236138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.236138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.236138 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.001 local terms energy: -124.640648 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -373.304530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.304530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.304530 (E_RNA) where: Base-Base interactions energy: -257.066 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.001 local terms energy: -116.237379 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.695 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -363.279613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.279613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.279613 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -107.003 Base-Backbone interact. energy: -0.223 local terms energy: -118.282302 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -286.093971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.093971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.093971 (E_RNA) where: Base-Base interactions energy: -182.300 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.106 local terms energy: -103.688295 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -306.167402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.167402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.167402 (E_RNA) where: Base-Base interactions energy: -210.639 where: short stacking energy: -90.277 Base-Backbone interact. energy: -0.121 local terms energy: -95.406968 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -120.676505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.676505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.676505 (E_RNA) where: Base-Base interactions energy: -41.666 where: short stacking energy: -38.089 Base-Backbone interact. energy: 0.288 local terms energy: -79.299265 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -111.006960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.006960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.006960 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -41.957 Base-Backbone interact. energy: -0.970 local terms energy: -63.464805 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -107.243089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243089 (E_RNA) where: Base-Base interactions energy: -44.623 where: short stacking energy: -41.911 Base-Backbone interact. energy: -0.289 local terms energy: -62.331228 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -7.595 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -396.902491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.902491 (E_RNA) where: Base-Base interactions energy: -263.041 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.574 local terms energy: -133.287148 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -390.632923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.632923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632923 (E_RNA) where: Base-Base interactions energy: -269.294 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.675 local terms energy: -120.663780 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -386.516811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.516811 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.324 local terms energy: -122.711761 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -372.706067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.706067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.706067 (E_RNA) where: Base-Base interactions energy: -256.765 where: short stacking energy: -111.317 Base-Backbone interact. energy: -0.046 local terms energy: -115.895258 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -369.908799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.908799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.908799 (E_RNA) where: Base-Base interactions energy: -257.209 where: short stacking energy: -114.599 Base-Backbone interact. energy: 1.007 local terms energy: -113.707218 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -32.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -306.897022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.897022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.897022 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.023 local terms energy: -104.696361 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -283.915926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.915926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.915926 (E_RNA) where: Base-Base interactions energy: -192.069 where: short stacking energy: -73.715 Base-Backbone interact. energy: -0.382 local terms energy: -91.465315 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -126.024709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.024709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.024709 (E_RNA) where: Base-Base interactions energy: -50.755 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.412 local terms energy: -74.856942 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -116.283853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.283853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.283853 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -34.027 Base-Backbone interact. energy: -0.312 local terms energy: -80.778160 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -7.402 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -96.877104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.877104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.877104 (E_RNA) where: Base-Base interactions energy: -33.902 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.187 local terms energy: -62.788056 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -387.111682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111682 (E_RNA) where: Base-Base interactions energy: -262.042 where: short stacking energy: -117.632 Base-Backbone interact. energy: 0.919 local terms energy: -125.988342 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -384.387200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387200 (E_RNA) where: Base-Base interactions energy: -259.059 where: short stacking energy: -118.280 Base-Backbone interact. energy: -0.265 local terms energy: -125.063140 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -34.534 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -382.893230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.893230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.893230 (E_RNA) where: Base-Base interactions energy: -254.001 where: short stacking energy: -114.242 Base-Backbone interact. energy: -1.020 local terms energy: -127.871706 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -373.771863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.771863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.771863 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.027 local terms energy: -121.755392 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -370.690337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.690337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690337 (E_RNA) where: Base-Base interactions energy: -254.535 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.047 local terms energy: -116.108466 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -310.200802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.200802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.200802 (E_RNA) where: Base-Base interactions energy: -211.240 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.180 local terms energy: -98.781300 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -287.061006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.061006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.061006 (E_RNA) where: Base-Base interactions energy: -194.913 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.542 local terms energy: -91.606352 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -110.776130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.776130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.776130 (E_RNA) where: Base-Base interactions energy: -44.087 where: short stacking energy: -37.909 Base-Backbone interact. energy: 0.298 local terms energy: -66.986832 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -118.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.789904 (E_RNA) where: Base-Base interactions energy: -54.067 where: short stacking energy: -37.555 Base-Backbone interact. energy: -0.214 local terms energy: -64.508578 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -11.080 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -2.218 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -106.670995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.670995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.670995 (E_RNA) where: Base-Base interactions energy: -28.645 where: short stacking energy: -27.546 Base-Backbone interact. energy: -0.237 local terms energy: -77.789178 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: 4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -397.179701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.179701 (E_RNA) where: Base-Base interactions energy: -267.396 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.303 local terms energy: -129.480665 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.025 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -393.073929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.073929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.073929 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.042 local terms energy: -133.315467 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -378.907829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.907829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.907829 (E_RNA) where: Base-Base interactions energy: -254.595 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.097 local terms energy: -124.216006 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -381.616285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.616285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616285 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -121.851 Base-Backbone interact. energy: -0.311 local terms energy: -118.979774 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -360.334164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.334164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.334164 (E_RNA) where: Base-Base interactions energy: -246.962 where: short stacking energy: -106.076 Base-Backbone interact. energy: -0.630 local terms energy: -112.741703 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -30.919 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -300.694090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.694090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.694090 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.192 local terms energy: -92.416510 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -284.079708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.079708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.079708 (E_RNA) where: Base-Base interactions energy: -199.041 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.385 local terms energy: -84.653529 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -117.484797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.484797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.484797 (E_RNA) where: Base-Base interactions energy: -40.796 where: short stacking energy: -40.796 Base-Backbone interact. energy: 0.160 local terms energy: -76.848846 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -110.854720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.854720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.854720 (E_RNA) where: Base-Base interactions energy: -29.862 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.167 local terms energy: -80.825984 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -102.741273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.741273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.741273 (E_RNA) where: Base-Base interactions energy: -30.962 where: short stacking energy: -32.562 Base-Backbone interact. energy: -1.248 local terms energy: -70.531889 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -395.064537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.064537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.064537 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.901 local terms energy: -124.653253 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.911 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -384.107022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.107022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.107022 (E_RNA) where: Base-Base interactions energy: -266.992 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.036 local terms energy: -117.079419 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -378.318273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.318273 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -114.403 Base-Backbone interact. energy: 0.673 local terms energy: -124.283810 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -18.970 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -378.382513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.382513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.382513 (E_RNA) where: Base-Base interactions energy: -263.554 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.603 local terms energy: -114.225147 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.506 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: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -365.021396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021396 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.951 local terms energy: -108.274664 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -30.726 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: 360 Temperature: 1.150000 Total energy: -300.124187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.124187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.124187 (E_RNA) where: Base-Base interactions energy: -192.301 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.104 local terms energy: -107.719768 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -22.944 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -214.356321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.356321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.356321 (E_RNA) where: Base-Base interactions energy: -135.357 where: short stacking energy: -58.030 Base-Backbone interact. energy: 0.679 local terms energy: -79.678117 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -128.730194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.730194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.730194 (E_RNA) where: Base-Base interactions energy: -59.220 where: short stacking energy: -41.689 Base-Backbone interact. energy: 0.389 local terms energy: -69.899480 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 1.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -115.033532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033532 (E_RNA) where: Base-Base interactions energy: -37.016 where: short stacking energy: -28.029 Base-Backbone interact. energy: -0.134 local terms energy: -77.883879 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: 0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -108.136320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.136320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.136320 (E_RNA) where: Base-Base interactions energy: -29.369 where: short stacking energy: -27.227 Base-Backbone interact. energy: -0.208 local terms energy: -78.558985 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -2.126 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: 361 Temperature: 0.900000 Total energy: -391.378224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.378224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.378224 (E_RNA) where: Base-Base interactions energy: -257.902 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.414 local terms energy: -133.062094 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -21.056 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -390.360067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.360067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.360067 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.046 local terms energy: -129.370722 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -378.124902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124902 (E_RNA) where: Base-Base interactions energy: -253.577 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.044 local terms energy: -124.503811 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -378.670776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.670776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670776 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.008 local terms energy: -115.776593 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -359.383847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.383847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.383847 (E_RNA) where: Base-Base interactions energy: -245.475 where: short stacking energy: -105.566 Base-Backbone interact. energy: -0.280 local terms energy: -113.629078 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -236.080898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.080898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.080898 (E_RNA) where: Base-Base interactions energy: -143.222 where: short stacking energy: -71.478 Base-Backbone interact. energy: 1.786 local terms energy: -94.645491 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -285.384386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.384386 (E_RNA) where: Base-Base interactions energy: -184.961 where: short stacking energy: -76.800 Base-Backbone interact. energy: -0.533 local terms energy: -99.889477 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -24.792 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: 361 Temperature: 1.250000 Total energy: -153.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.687920 (E_RNA) where: Base-Base interactions energy: -79.366 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.381 local terms energy: -73.941340 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -3.363 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -127.976884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.976884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.976884 (E_RNA) where: Base-Base interactions energy: -56.686 where: short stacking energy: -52.781 Base-Backbone interact. energy: -0.154 local terms energy: -71.137317 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.650 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: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -111.245912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.245912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.245912 (E_RNA) where: Base-Base interactions energy: -34.640 where: short stacking energy: -34.640 Base-Backbone interact. energy: 0.167 local terms energy: -76.773080 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -5.520 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: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -392.978549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.978549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.978549 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.367 local terms energy: -130.005756 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -391.390456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.390456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.390456 (E_RNA) where: Base-Base interactions energy: -263.203 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.001 local terms energy: -128.186562 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -386.514631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.514631 (E_RNA) where: Base-Base interactions energy: -266.018 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.527 local terms energy: -119.969822 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -37.277 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: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -369.949782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.949782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.949782 (E_RNA) where: Base-Base interactions energy: -254.591 where: short stacking energy: -111.339 Base-Backbone interact. energy: 0.313 local terms energy: -115.671917 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -32.518 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: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -352.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526986 (E_RNA) where: Base-Base interactions energy: -238.397 where: short stacking energy: -107.848 Base-Backbone interact. energy: -0.469 local terms energy: -113.661550 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -29.782 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -217.002377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.002377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.002377 (E_RNA) where: Base-Base interactions energy: -131.156 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.289 local terms energy: -85.557137 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -251.218455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.218455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218455 (E_RNA) where: Base-Base interactions energy: -167.292 where: short stacking energy: -71.659 Base-Backbone interact. energy: -0.648 local terms energy: -83.278714 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -175.450037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.450037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.450037 (E_RNA) where: Base-Base interactions energy: -98.075 where: short stacking energy: -54.555 Base-Backbone interact. energy: 0.097 local terms energy: -77.471624 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -10.831 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: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -117.227106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.227106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.227106 (E_RNA) where: Base-Base interactions energy: -48.069 where: short stacking energy: -46.016 Base-Backbone interact. energy: -1.598 local terms energy: -67.559745 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -7.421 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: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -109.698302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.698302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.698302 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -36.109 Base-Backbone interact. energy: -0.841 local terms energy: -69.067264 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: 3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -398.899810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899810 (E_RNA) where: Base-Base interactions energy: -273.862 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.788 local terms energy: -124.249511 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -384.522547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.522547 (E_RNA) where: Base-Base interactions energy: -263.029 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.352 local terms energy: -121.140832 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.395 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: 363 Temperature: 1.000000 Total energy: -371.288014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.288014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.288014 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -110.100 Base-Backbone interact. energy: 0.072 local terms energy: -110.422468 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.794 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -362.062601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.062601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.062601 (E_RNA) where: Base-Base interactions energy: -254.672 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.108 local terms energy: -107.282913 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -366.679694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.679694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.679694 (E_RNA) where: Base-Base interactions energy: -256.194 where: short stacking energy: -111.053 Base-Backbone interact. energy: -0.826 local terms energy: -109.659768 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -268.518129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.518129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.518129 (E_RNA) where: Base-Base interactions energy: -171.481 where: short stacking energy: -80.242 Base-Backbone interact. energy: -0.840 local terms energy: -96.196908 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -21.145 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -218.571692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.571692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.571692 (E_RNA) where: Base-Base interactions energy: -128.282 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.700 local terms energy: -89.589880 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -12.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -197.711322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.711322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.711322 (E_RNA) where: Base-Base interactions energy: -115.309 where: short stacking energy: -60.748 Base-Backbone interact. energy: -0.016 local terms energy: -82.386118 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -9.243 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -108.599335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599335 (E_RNA) where: Base-Base interactions energy: -29.344 where: short stacking energy: -27.074 Base-Backbone interact. energy: 1.321 local terms energy: -80.575484 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.383 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -111.074746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.074746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.074746 (E_RNA) where: Base-Base interactions energy: -35.330 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.334 local terms energy: -75.411178 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.664 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -395.722839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.722839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.722839 (E_RNA) where: Base-Base interactions energy: -263.949 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.034 local terms energy: -131.739869 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -384.666808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.666808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.666808 (E_RNA) where: Base-Base interactions energy: -257.308 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.101 local terms energy: -127.258294 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.222 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -380.135664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.135664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135664 (E_RNA) where: Base-Base interactions energy: -260.989 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.472 local terms energy: -118.674839 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -368.004167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004167 (E_RNA) where: Base-Base interactions energy: -249.331 where: short stacking energy: -105.183 Base-Backbone interact. energy: -1.257 local terms energy: -117.416142 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -366.593597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593597 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.940 local terms energy: -112.590699 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -255.898101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.898101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.898101 (E_RNA) where: Base-Base interactions energy: -164.022 where: short stacking energy: -67.565 Base-Backbone interact. energy: 0.147 local terms energy: -92.023637 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -16.098 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -215.807864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.807864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.807864 (E_RNA) where: Base-Base interactions energy: -140.356 where: short stacking energy: -52.680 Base-Backbone interact. energy: 1.578 local terms energy: -77.029359 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -210.384662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.384662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.384662 (E_RNA) where: Base-Base interactions energy: -130.951 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.319 local terms energy: -79.115246 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -109.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.435472 (E_RNA) where: Base-Base interactions energy: -42.625 where: short stacking energy: -38.211 Base-Backbone interact. energy: -0.173 local terms energy: -66.637013 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -7.905 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -112.015533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015533 (E_RNA) where: Base-Base interactions energy: -47.280 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.291 local terms energy: -64.445151 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -5.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -391.809894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809894 (E_RNA) where: Base-Base interactions energy: -266.034 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.002 local terms energy: -125.774538 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -389.963087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.963087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.963087 (E_RNA) where: Base-Base interactions energy: -268.555 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.591 local terms energy: -120.816872 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -16.907 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -380.522229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.522229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.522229 (E_RNA) where: Base-Base interactions energy: -257.926 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.007 local terms energy: -122.589290 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -375.027378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.027378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.027378 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.157 local terms energy: -114.375162 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -36.029 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -362.543002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.543002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543002 (E_RNA) where: Base-Base interactions energy: -252.466 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.076 local terms energy: -110.001115 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -271.686868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.686868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.686868 (E_RNA) where: Base-Base interactions energy: -174.834 where: short stacking energy: -80.333 Base-Backbone interact. energy: 1.906 local terms energy: -98.758328 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -288.943731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.943731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.943731 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.048 local terms energy: -94.222488 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -230.721520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.721520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.721520 (E_RNA) where: Base-Base interactions energy: -141.700 where: short stacking energy: -68.634 Base-Backbone interact. energy: 1.118 local terms energy: -90.139760 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -119.052184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.052184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.052184 (E_RNA) where: Base-Base interactions energy: -48.783 where: short stacking energy: -46.953 Base-Backbone interact. energy: -0.648 local terms energy: -69.620257 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -108.882804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.882804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.882804 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -22.379 Base-Backbone interact. energy: -0.315 local terms energy: -73.340881 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -8.632 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -392.961629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.961629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.961629 (E_RNA) where: Base-Base interactions energy: -264.714 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.001 local terms energy: -128.247000 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -384.533327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533327 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.001 local terms energy: -124.437173 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.095 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -378.626171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.626171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.626171 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.977 local terms energy: -121.361591 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -20.673 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: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -378.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.501489 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.446 local terms energy: -122.802355 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -357.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041256 (E_RNA) where: Base-Base interactions energy: -248.006 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.126 local terms energy: -108.908476 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -267.209240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.209240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.209240 (E_RNA) where: Base-Base interactions energy: -175.750 where: short stacking energy: -78.890 Base-Backbone interact. energy: 1.494 local terms energy: -92.953119 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -11.922 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: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -258.192036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.192036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.192036 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -70.034 Base-Backbone interact. energy: 0.603 local terms energy: -89.469562 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -293.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.826833 (E_RNA) where: Base-Base interactions energy: -194.755 where: short stacking energy: -75.753 Base-Backbone interact. energy: -0.704 local terms energy: -98.367799 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -22.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -107.585076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.585076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.585076 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -26.988 Base-Backbone interact. energy: 0.095 local terms energy: -72.934224 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 0.456 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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -114.795288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.795288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.795288 (E_RNA) where: Base-Base interactions energy: -33.332 where: short stacking energy: -32.256 Base-Backbone interact. energy: -1.744 local terms energy: -79.718809 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -382.905158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.905158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.905158 (E_RNA) where: Base-Base interactions energy: -263.148 where: short stacking energy: -123.806 Base-Backbone interact. energy: -0.225 local terms energy: -119.531567 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.147 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -386.570527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.570527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.570527 (E_RNA) where: Base-Base interactions energy: -259.798 where: short stacking energy: -122.066 Base-Backbone interact. energy: -0.071 local terms energy: -126.701158 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -391.798389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.798389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.798389 (E_RNA) where: Base-Base interactions energy: -257.190 where: short stacking energy: -115.588 Base-Backbone interact. energy: -0.089 local terms energy: -134.519156 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.953 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -373.739860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.739860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.739860 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.587 local terms energy: -120.016500 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -32.239 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -358.067683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.067683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.067683 (E_RNA) where: Base-Base interactions energy: -240.668 where: short stacking energy: -107.391 Base-Backbone interact. energy: 0.749 local terms energy: -118.149200 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -32.799 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: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -347.104311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.104311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.104311 (E_RNA) where: Base-Base interactions energy: -237.148 where: short stacking energy: -95.824 Base-Backbone interact. energy: -1.360 local terms energy: -108.595732 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -12.845 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: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -236.773600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.773600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.773600 (E_RNA) where: Base-Base interactions energy: -160.088 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.805 local terms energy: -75.881013 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -287.669515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.669515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.669515 (E_RNA) where: Base-Base interactions energy: -211.661 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.172 local terms energy: -75.836789 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -110.478620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.478620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.478620 (E_RNA) where: Base-Base interactions energy: -55.082 where: short stacking energy: -32.140 Base-Backbone interact. energy: -0.637 local terms energy: -54.759693 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: 2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -108.015784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.015784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.015784 (E_RNA) where: Base-Base interactions energy: -34.519 where: short stacking energy: -26.318 Base-Backbone interact. energy: 0.480 local terms energy: -73.976886 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 1.953 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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -400.355803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.355803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.355803 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.009 local terms energy: -127.366712 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -381.355671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355671 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -120.273 Base-Backbone interact. energy: -0.314 local terms energy: -113.206634 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -382.618997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.618997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.618997 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -115.467 Base-Backbone interact. energy: -0.703 local terms energy: -123.258314 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -373.161951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.161951 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -114.618 Base-Backbone interact. energy: -0.632 local terms energy: -124.642985 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -363.396326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.396326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.396326 (E_RNA) where: Base-Base interactions energy: -245.129 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.039 local terms energy: -118.227663 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -19.104 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: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -346.543982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.543982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543982 (E_RNA) where: Base-Base interactions energy: -233.997 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.497 local terms energy: -112.049965 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -306.419184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.419184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.419184 (E_RNA) where: Base-Base interactions energy: -215.697 where: short stacking energy: -76.704 Base-Backbone interact. energy: -0.608 local terms energy: -90.114240 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -233.479079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.479079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.479079 (E_RNA) where: Base-Base interactions energy: -140.592 where: short stacking energy: -63.965 Base-Backbone interact. energy: -0.388 local terms energy: -92.499277 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -133.490428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.490428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.490428 (E_RNA) where: Base-Base interactions energy: -67.833 where: short stacking energy: -41.672 Base-Backbone interact. energy: -0.140 local terms energy: -65.518159 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -111.866925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.866925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.866925 (E_RNA) where: Base-Base interactions energy: -47.667 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.118 local terms energy: -64.081859 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: 0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -394.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541486 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -129.547 Base-Backbone interact. energy: -0.496 local terms energy: -122.414181 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -386.916115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.916115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.916115 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.032 local terms energy: -127.532972 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -36.799 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -391.432865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.432865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432865 (E_RNA) where: Base-Base interactions energy: -267.091 where: short stacking energy: -117.781 Base-Backbone interact. energy: -0.381 local terms energy: -123.960272 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -18.784 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -377.874434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.874434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.874434 (E_RNA) where: Base-Base interactions energy: -251.328 where: short stacking energy: -112.896 Base-Backbone interact. energy: -1.593 local terms energy: -124.953538 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -20.480 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -368.944335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.944335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.944335 (E_RNA) where: Base-Base interactions energy: -250.012 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.394 local terms energy: -118.539119 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -339.662968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.662968 (E_RNA) where: Base-Base interactions energy: -231.509 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.273 local terms energy: -107.881557 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -327.080235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.080235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.080235 (E_RNA) where: Base-Base interactions energy: -230.325 where: short stacking energy: -102.270 Base-Backbone interact. energy: 0.025 local terms energy: -96.780238 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -10.277 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: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -203.933075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.933075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.933075 (E_RNA) where: Base-Base interactions energy: -118.969 where: short stacking energy: -47.426 Base-Backbone interact. energy: -0.541 local terms energy: -84.422710 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -10.961 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: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -109.373323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373323 (E_RNA) where: Base-Base interactions energy: -27.630 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.034 local terms energy: -81.708926 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -20.083 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -104.244810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.244810 (E_RNA) where: Base-Base interactions energy: -34.319 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.231 local terms energy: -69.694513 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: 1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -394.197801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.197801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.197801 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -121.445 Base-Backbone interact. energy: -0.582 local terms energy: -124.121808 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -383.320875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.320875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.320875 (E_RNA) where: Base-Base interactions energy: -259.890 where: short stacking energy: -118.471 Base-Backbone interact. energy: -1.062 local terms energy: -122.368564 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -383.871846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.871846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.871846 (E_RNA) where: Base-Base interactions energy: -257.378 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.015 local terms energy: -126.479200 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -370.531111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.531111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.531111 (E_RNA) where: Base-Base interactions energy: -246.355 where: short stacking energy: -114.094 Base-Backbone interact. energy: -0.012 local terms energy: -124.164607 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -366.444103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.444103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.444103 (E_RNA) where: Base-Base interactions energy: -250.236 where: short stacking energy: -118.447 Base-Backbone interact. energy: -0.054 local terms energy: -116.154476 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -362.597996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.597996 (E_RNA) where: Base-Base interactions energy: -243.442 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.523 local terms energy: -118.633224 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -311.902629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.902629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.902629 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.446 local terms energy: -110.432280 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -206.070953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.070953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.070953 (E_RNA) where: Base-Base interactions energy: -130.589 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.216 local terms energy: -75.265779 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -119.111790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.111790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.111790 (E_RNA) where: Base-Base interactions energy: -50.786 where: short stacking energy: -43.596 Base-Backbone interact. energy: 0.433 local terms energy: -68.758939 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.044 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: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -123.897736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.897736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.897736 (E_RNA) where: Base-Base interactions energy: -47.209 where: short stacking energy: -44.756 Base-Backbone interact. energy: 0.484 local terms energy: -77.172630 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -396.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.283900 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.041 local terms energy: -126.951953 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.583 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: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -386.094036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.094036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.094036 (E_RNA) where: Base-Base interactions energy: -261.798 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.005 local terms energy: -124.291479 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -375.445055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.445055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445055 (E_RNA) where: Base-Base interactions energy: -259.287 where: short stacking energy: -108.097 Base-Backbone interact. energy: 0.144 local terms energy: -116.301324 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -36.746 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: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -358.941889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.941889 (E_RNA) where: Base-Base interactions energy: -243.801 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.128 local terms energy: -115.012857 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -351.481886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.481886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.481886 (E_RNA) where: Base-Base interactions energy: -243.602 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.582 local terms energy: -107.298321 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -345.841770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.841770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.841770 (E_RNA) where: Base-Base interactions energy: -236.827 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.030 local terms energy: -108.984631 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -323.561604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561604 (E_RNA) where: Base-Base interactions energy: -220.519 where: short stacking energy: -91.961 Base-Backbone interact. energy: -0.068 local terms energy: -102.974872 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -206.272912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.272912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.272912 (E_RNA) where: Base-Base interactions energy: -121.175 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.137 local terms energy: -84.961156 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -17.814 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: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -124.568278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.568278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.568278 (E_RNA) where: Base-Base interactions energy: -47.886 where: short stacking energy: -37.791 Base-Backbone interact. energy: -0.232 local terms energy: -76.449892 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -18.361 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -107.796156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796156 (E_RNA) where: Base-Base interactions energy: -34.628 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.116 local terms energy: -73.052481 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -390.286196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286196 (E_RNA) where: Base-Base interactions energy: -266.219 where: short stacking energy: -115.422 Base-Backbone interact. energy: 1.082 local terms energy: -125.149372 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -385.843614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.843614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.843614 (E_RNA) where: Base-Base interactions energy: -267.756 where: short stacking energy: -120.624 Base-Backbone interact. energy: -0.500 local terms energy: -117.587476 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -373.649987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.649987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.649987 (E_RNA) where: Base-Base interactions energy: -250.369 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.716 local terms energy: -122.564622 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -351.269543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.269543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.269543 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.415 local terms energy: -104.431252 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -362.865771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.865771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.865771 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -109.064 Base-Backbone interact. energy: -0.805 local terms energy: -114.941806 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.026 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -356.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.511140 (E_RNA) where: Base-Base interactions energy: -243.538 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.371 local terms energy: -112.602053 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -31.746 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -317.542098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.542098 (E_RNA) where: Base-Base interactions energy: -214.827 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.347 local terms energy: -102.367420 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -206.690686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.690686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.690686 (E_RNA) where: Base-Base interactions energy: -128.666 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.195 local terms energy: -77.829387 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -9.494 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -129.407462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.407462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.407462 (E_RNA) where: Base-Base interactions energy: -57.594 where: short stacking energy: -44.507 Base-Backbone interact. energy: -0.108 local terms energy: -71.706272 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -7.470 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -107.532113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532113 (E_RNA) where: Base-Base interactions energy: -39.360 where: short stacking energy: -34.680 Base-Backbone interact. energy: 1.833 local terms energy: -70.004653 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -382.810940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.810940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.810940 (E_RNA) where: Base-Base interactions energy: -257.581 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.045 local terms energy: -125.184932 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -388.821808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.821808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.821808 (E_RNA) where: Base-Base interactions energy: -264.832 where: short stacking energy: -127.211 Base-Backbone interact. energy: -0.515 local terms energy: -123.474406 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -380.815351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.815351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.815351 (E_RNA) where: Base-Base interactions energy: -259.677 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.024 local terms energy: -121.114869 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -16.981 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: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -373.929422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.929422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.929422 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -113.902 Base-Backbone interact. energy: -0.786 local terms energy: -123.333582 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -360.612792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.612792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.612792 (E_RNA) where: Base-Base interactions energy: -244.506 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.002 local terms energy: -116.104947 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -344.214985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.214985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.214985 (E_RNA) where: Base-Base interactions energy: -238.916 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.002 local terms energy: -105.297572 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -30.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -305.846387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.846387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.846387 (E_RNA) where: Base-Base interactions energy: -204.976 where: short stacking energy: -88.553 Base-Backbone interact. energy: -0.108 local terms energy: -100.762706 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -218.910791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.910791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.910791 (E_RNA) where: Base-Base interactions energy: -145.213 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.328 local terms energy: -73.369670 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -125.606987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.606987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.606987 (E_RNA) where: Base-Base interactions energy: -58.234 where: short stacking energy: -43.329 Base-Backbone interact. energy: 1.168 local terms energy: -68.540873 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -6.672 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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -108.783336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.783336 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.847 local terms energy: -63.946222 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -381.909644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.909644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.909644 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.585 local terms energy: -120.292693 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -373.108660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.108660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.108660 (E_RNA) where: Base-Base interactions energy: -252.858 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.005 local terms energy: -120.245649 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -20.625 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -388.128520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.128520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.128520 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -117.002 Base-Backbone interact. energy: -0.578 local terms energy: -124.805007 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -373.401337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.401337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.401337 (E_RNA) where: Base-Base interactions energy: -255.036 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.283 local terms energy: -118.082330 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -338.751665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.751665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.751665 (E_RNA) where: Base-Base interactions energy: -229.432 where: short stacking energy: -108.778 Base-Backbone interact. energy: -0.105 local terms energy: -109.215314 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -353.556410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.556410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.556410 (E_RNA) where: Base-Base interactions energy: -244.004 where: short stacking energy: -111.218 Base-Backbone interact. energy: 0.047 local terms energy: -109.599692 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -293.361304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.361304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.361304 (E_RNA) where: Base-Base interactions energy: -189.575 where: short stacking energy: -72.069 Base-Backbone interact. energy: -0.158 local terms energy: -103.628230 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -226.089171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.089171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.089171 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.148 local terms energy: -85.394058 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -16.137 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -105.900736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.900736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.900736 (E_RNA) where: Base-Base interactions energy: -44.876 where: short stacking energy: -36.792 Base-Backbone interact. energy: -0.686 local terms energy: -60.339297 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -11.031 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -95.693081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.693081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.693081 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.342 local terms energy: -57.427762 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: 5.357 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: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.770557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.770557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.770557 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.590 local terms energy: -130.004362 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -38.913 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: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -378.390614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.390614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.390614 (E_RNA) where: Base-Base interactions energy: -255.300 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.502 local terms energy: -122.588075 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -31.300 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -390.119250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.119250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.119250 (E_RNA) where: Base-Base interactions energy: -271.685 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.010 local terms energy: -118.424222 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.728 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -380.369459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.369459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.369459 (E_RNA) where: Base-Base interactions energy: -257.103 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.008 local terms energy: -123.258911 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -350.680261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.680261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.680261 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.304 local terms energy: -112.460296 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -328.682207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.682207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.682207 (E_RNA) where: Base-Base interactions energy: -227.290 where: short stacking energy: -95.345 Base-Backbone interact. energy: -0.425 local terms energy: -100.967571 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -29.601 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -349.593622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.593622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.593622 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -102.592 Base-Backbone interact. energy: -0.001 local terms energy: -118.813121 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.975 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -251.436090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.436090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.436090 (E_RNA) where: Base-Base interactions energy: -158.116 where: short stacking energy: -71.169 Base-Backbone interact. energy: -0.726 local terms energy: -92.594105 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -115.341452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.341452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.341452 (E_RNA) where: Base-Base interactions energy: -40.413 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.879 local terms energy: -74.049639 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -95.617664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.617664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.617664 (E_RNA) where: Base-Base interactions energy: -26.020 where: short stacking energy: -24.876 Base-Backbone interact. energy: -2.044 local terms energy: -67.552939 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -0.342 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: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -385.911803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.911803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.911803 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.000 local terms energy: -119.853202 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -371.957317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.957317 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.043 local terms energy: -111.552188 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -31.249 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -385.701365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.701365 (E_RNA) where: Base-Base interactions energy: -255.607 where: short stacking energy: -113.706 Base-Backbone interact. energy: -0.001 local terms energy: -130.093581 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -379.130984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.130984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130984 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -118.198 Base-Backbone interact. energy: 0.002 local terms energy: -123.672549 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -19.192 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -363.794880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.794880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.794880 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -105.882 Base-Backbone interact. energy: 0.104 local terms energy: -116.548497 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -314.207968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.207968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.207968 (E_RNA) where: Base-Base interactions energy: -211.303 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.138 local terms energy: -102.767044 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -355.588305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.588305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588305 (E_RNA) where: Base-Base interactions energy: -247.350 where: short stacking energy: -110.586 Base-Backbone interact. energy: 1.645 local terms energy: -109.884051 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -31.842 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: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -259.301625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.301625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.301625 (E_RNA) where: Base-Base interactions energy: -173.022 where: short stacking energy: -65.821 Base-Backbone interact. energy: -0.928 local terms energy: -85.352235 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -119.705232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.705232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.705232 (E_RNA) where: Base-Base interactions energy: -31.056 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.476 local terms energy: -88.173521 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -6.210 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: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -102.771477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.771477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.771477 (E_RNA) where: Base-Base interactions energy: -34.210 where: short stacking energy: -32.546 Base-Backbone interact. energy: -0.157 local terms energy: -68.404085 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -393.514735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.514735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.514735 (E_RNA) where: Base-Base interactions energy: -266.476 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.621 local terms energy: -126.418280 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.314 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -389.138490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.138490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.138490 (E_RNA) where: Base-Base interactions energy: -270.030 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.008 local terms energy: -119.101378 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -387.905080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.905080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.905080 (E_RNA) where: Base-Base interactions energy: -262.273 where: short stacking energy: -113.599 Base-Backbone interact. energy: -0.210 local terms energy: -125.421995 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -375.903399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.903399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.903399 (E_RNA) where: Base-Base interactions energy: -251.912 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.331 local terms energy: -123.660390 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -367.459924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.459924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.459924 (E_RNA) where: Base-Base interactions energy: -250.728 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.579 local terms energy: -116.152884 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -357.011060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.011060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.011060 (E_RNA) where: Base-Base interactions energy: -249.847 where: short stacking energy: -107.404 Base-Backbone interact. energy: -0.182 local terms energy: -106.981770 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -320.003657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.003657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.003657 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -94.235 Base-Backbone interact. energy: -0.720 local terms energy: -99.126732 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -17.441 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: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -282.626863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.626863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.626863 (E_RNA) where: Base-Base interactions energy: -189.851 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.649 local terms energy: -92.126697 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -105.671357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.671357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.671357 (E_RNA) where: Base-Base interactions energy: -31.616 where: short stacking energy: -31.616 Base-Backbone interact. energy: -0.310 local terms energy: -73.745394 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: 0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -121.650960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.650960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.650960 (E_RNA) where: Base-Base interactions energy: -48.636 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.297 local terms energy: -72.718074 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -393.932548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.932548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932548 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -115.202 Base-Backbone interact. energy: -1.703 local terms energy: -128.083600 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -382.944078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.944078 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.414 local terms energy: -117.248896 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -376.217917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.217917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.217917 (E_RNA) where: Base-Base interactions energy: -253.352 where: short stacking energy: -119.823 Base-Backbone interact. energy: 1.676 local terms energy: -124.541813 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -365.195448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.195448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.195448 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -112.504 Base-Backbone interact. energy: -0.005 local terms energy: -111.461803 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -360.829553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.829553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.829553 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -104.441 Base-Backbone interact. energy: 0.109 local terms energy: -114.027029 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.042 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -354.745323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.745323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.745323 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -101.431 Base-Backbone interact. energy: -0.019 local terms energy: -123.528280 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -281.495120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.495120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.495120 (E_RNA) where: Base-Base interactions energy: -178.573 where: short stacking energy: -70.345 Base-Backbone interact. energy: -0.406 local terms energy: -102.516618 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -311.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.311816 (E_RNA) where: Base-Base interactions energy: -223.455 where: short stacking energy: -81.311 Base-Backbone interact. energy: -1.749 local terms energy: -86.107288 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -24.369 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: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -124.498465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.498465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.498465 (E_RNA) where: Base-Base interactions energy: -50.232 where: short stacking energy: -49.919 Base-Backbone interact. energy: 0.227 local terms energy: -74.493605 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -10.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -106.017945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.017945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.017945 (E_RNA) where: Base-Base interactions energy: -37.434 where: short stacking energy: -37.434 Base-Backbone interact. energy: -0.121 local terms energy: -68.462186 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -6.375 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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -392.502967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.502967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.502967 (E_RNA) where: Base-Base interactions energy: -268.022 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.786 local terms energy: -123.694505 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -38.787 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: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -399.337218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.337218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.337218 (E_RNA) where: Base-Base interactions energy: -268.954 where: short stacking energy: -123.280 Base-Backbone interact. energy: -0.001 local terms energy: -130.382454 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -376.114521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.114521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.114521 (E_RNA) where: Base-Base interactions energy: -254.116 where: short stacking energy: -119.360 Base-Backbone interact. energy: 0.076 local terms energy: -122.074572 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -363.633567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.633567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.633567 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.084 local terms energy: -105.711741 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -13.888 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: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -368.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.271705 (E_RNA) where: Base-Base interactions energy: -248.401 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.466 local terms energy: -119.403768 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -33.053 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -360.394418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.394418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.394418 (E_RNA) where: Base-Base interactions energy: -243.760 where: short stacking energy: -108.270 Base-Backbone interact. energy: -0.842 local terms energy: -115.791833 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -34.193 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: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -293.467268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.467268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.467268 (E_RNA) where: Base-Base interactions energy: -192.316 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.051 local terms energy: -101.099873 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -317.753276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.753276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.753276 (E_RNA) where: Base-Base interactions energy: -222.025 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.712 local terms energy: -95.015361 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -30.364 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -113.755450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.755450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.755450 (E_RNA) where: Base-Base interactions energy: -49.778 where: short stacking energy: -33.758 Base-Backbone interact. energy: -0.272 local terms energy: -63.704872 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -102.682832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.682832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.682832 (E_RNA) where: Base-Base interactions energy: -37.613 where: short stacking energy: -31.168 Base-Backbone interact. energy: 5.162 local terms energy: -70.231988 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: 3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -386.107263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107263 (E_RNA) where: Base-Base interactions energy: -253.517 where: short stacking energy: -110.433 Base-Backbone interact. energy: -1.794 local terms energy: -130.796424 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -383.050945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.050945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.050945 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -110.103 Base-Backbone interact. energy: -0.012 local terms energy: -129.513436 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -380.077415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.077415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.077415 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.166 local terms energy: -117.521719 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.102 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: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -357.046670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.046670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.046670 (E_RNA) where: Base-Base interactions energy: -246.794 where: short stacking energy: -116.858 Base-Backbone interact. energy: -0.025 local terms energy: -110.227734 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -371.879702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.879702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.879702 (E_RNA) where: Base-Base interactions energy: -265.201 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.165 local terms energy: -106.513821 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -355.772344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.772344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.772344 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -108.282 Base-Backbone interact. energy: 2.580 local terms energy: -113.202890 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -11.557 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: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -351.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.299342 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.019 local terms energy: -110.419613 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -273.275096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.275096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.275096 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.221 local terms energy: -93.684886 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -119.045590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.045590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.045590 (E_RNA) where: Base-Base interactions energy: -48.221 where: short stacking energy: -39.866 Base-Backbone interact. energy: -0.190 local terms energy: -70.634457 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -14.964 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -127.252974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.252974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.252974 (E_RNA) where: Base-Base interactions energy: -46.950 where: short stacking energy: -41.311 Base-Backbone interact. energy: -0.330 local terms energy: -79.972394 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -8.537 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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -399.669475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.669475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.669475 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -123.042 Base-Backbone interact. energy: 0.672 local terms energy: -133.672423 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -385.672635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.672635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.672635 (E_RNA) where: Base-Base interactions energy: -264.461 where: short stacking energy: -115.506 Base-Backbone interact. energy: -0.001 local terms energy: -121.210785 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -19.323 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -383.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.772878 (E_RNA) where: Base-Base interactions energy: -261.750 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.833 local terms energy: -121.190318 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -34.815 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: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -360.555514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.555514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.555514 (E_RNA) where: Base-Base interactions energy: -248.230 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.934 local terms energy: -111.392005 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -362.229894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.229894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.229894 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -103.240 Base-Backbone interact. energy: -0.300 local terms energy: -123.165721 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -17.893 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -353.382807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.382807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.382807 (E_RNA) where: Base-Base interactions energy: -237.090 where: short stacking energy: -104.745 Base-Backbone interact. energy: -0.584 local terms energy: -115.708397 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.670 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: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -308.607238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.607238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.607238 (E_RNA) where: Base-Base interactions energy: -215.478 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.143 local terms energy: -92.987091 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -25.937 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -261.556055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.556055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.556055 (E_RNA) where: Base-Base interactions energy: -166.028 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.106 local terms energy: -95.421626 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -123.865253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.865253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.865253 (E_RNA) where: Base-Base interactions energy: -52.086 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.775 local terms energy: -71.004444 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -106.743402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.743402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.743402 (E_RNA) where: Base-Base interactions energy: -37.282 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.035 local terms energy: -69.426247 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -396.205846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.205846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.205846 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -117.884 Base-Backbone interact. energy: -0.125 local terms energy: -135.613491 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -390.117934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.117934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.117934 (E_RNA) where: Base-Base interactions energy: -266.126 where: short stacking energy: -119.115 Base-Backbone interact. energy: -0.008 local terms energy: -123.984393 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -376.663373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.663373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.663373 (E_RNA) where: Base-Base interactions energy: -256.541 where: short stacking energy: -106.461 Base-Backbone interact. energy: -0.388 local terms energy: -119.733912 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.667154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.667154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.667154 (E_RNA) where: Base-Base interactions energy: -246.314 where: short stacking energy: -107.719 Base-Backbone interact. energy: -0.247 local terms energy: -122.106642 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -359.239571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.239571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.239571 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.015 local terms energy: -123.715689 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -353.713051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.713051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.713051 (E_RNA) where: Base-Base interactions energy: -240.484 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.540 local terms energy: -112.688585 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -267.217422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.217422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.217422 (E_RNA) where: Base-Base interactions energy: -179.971 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.137 local terms energy: -87.109274 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -18.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -285.350797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.350797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.350797 (E_RNA) where: Base-Base interactions energy: -189.357 where: short stacking energy: -79.149 Base-Backbone interact. energy: -0.060 local terms energy: -95.934284 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -112.798796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.798796 (E_RNA) where: Base-Base interactions energy: -35.105 where: short stacking energy: -34.248 Base-Backbone interact. energy: -0.112 local terms energy: -77.581822 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -17.278 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -117.336996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.336996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.336996 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.813 local terms energy: -71.303864 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: 2.204 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: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -394.606899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.606899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.606899 (E_RNA) where: Base-Base interactions energy: -270.083 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.265 local terms energy: -124.259360 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -393.912699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.912699 (E_RNA) where: Base-Base interactions energy: -271.532 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.219 local terms energy: -122.161306 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -373.341337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.341337 (E_RNA) where: Base-Base interactions energy: -258.599 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.146 local terms energy: -114.596356 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -32.777 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -365.388914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.388914 (E_RNA) where: Base-Base interactions energy: -251.462 where: short stacking energy: -106.443 Base-Backbone interact. energy: -0.475 local terms energy: -113.452263 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -364.886190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.886190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.886190 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -99.760 Base-Backbone interact. energy: -0.373 local terms energy: -121.379818 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -350.147406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.147406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.147406 (E_RNA) where: Base-Base interactions energy: -235.138 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.943 local terms energy: -114.066904 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -263.526214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.526214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.526214 (E_RNA) where: Base-Base interactions energy: -171.282 where: short stacking energy: -65.689 Base-Backbone interact. energy: -1.169 local terms energy: -91.075102 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.996 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -292.487335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.487335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.487335 (E_RNA) where: Base-Base interactions energy: -187.720 where: short stacking energy: -76.494 Base-Backbone interact. energy: -0.131 local terms energy: -104.636076 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -22.132 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: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -122.583440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.583440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.583440 (E_RNA) where: Base-Base interactions energy: -41.893 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.327 local terms energy: -80.362763 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -5.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -112.537534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.537534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.537534 (E_RNA) where: Base-Base interactions energy: -38.307 where: short stacking energy: -37.861 Base-Backbone interact. energy: 0.632 local terms energy: -74.862710 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: 0.229 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -393.381192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.381192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.381192 (E_RNA) where: Base-Base interactions energy: -269.747 where: short stacking energy: -120.862 Base-Backbone interact. energy: -0.260 local terms energy: -123.374599 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -379.343842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.343842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.343842 (E_RNA) where: Base-Base interactions energy: -254.035 where: short stacking energy: -117.094 Base-Backbone interact. energy: 0.679 local terms energy: -125.988293 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -391.948118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.948118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.948118 (E_RNA) where: Base-Base interactions energy: -261.602 where: short stacking energy: -120.022 Base-Backbone interact. energy: -1.062 local terms energy: -129.284076 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -38.196 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: 384 Temperature: 1.050000 Total energy: -380.365640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.365640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.365640 (E_RNA) where: Base-Base interactions energy: -256.022 where: short stacking energy: -115.133 Base-Backbone interact. energy: 0.290 local terms energy: -124.633102 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.054 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -354.302535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.302535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.302535 (E_RNA) where: Base-Base interactions energy: -243.969 where: short stacking energy: -109.206 Base-Backbone interact. energy: -0.112 local terms energy: -110.221326 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -30.614 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -343.431021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.431021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.431021 (E_RNA) where: Base-Base interactions energy: -232.032 where: short stacking energy: -101.297 Base-Backbone interact. energy: -0.652 local terms energy: -110.747503 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -308.776978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.776978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.776978 (E_RNA) where: Base-Base interactions energy: -206.853 where: short stacking energy: -94.345 Base-Backbone interact. energy: -0.181 local terms energy: -101.742709 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -29.765 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -232.815876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.815876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.815876 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -70.968 Base-Backbone interact. energy: -0.523 local terms energy: -88.678673 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -14.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -112.511587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.511587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.511587 (E_RNA) where: Base-Base interactions energy: -36.767 where: short stacking energy: -35.775 Base-Backbone interact. energy: -0.515 local terms energy: -75.229539 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -7.850 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: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -110.274420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.274420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.274420 (E_RNA) where: Base-Base interactions energy: -41.309 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.179 local terms energy: -68.786126 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -397.177577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.177577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.177577 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -124.003 Base-Backbone interact. energy: -0.001 local terms energy: -127.605212 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -392.998018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.998018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.998018 (E_RNA) where: Base-Base interactions energy: -266.360 where: short stacking energy: -125.404 Base-Backbone interact. energy: -0.218 local terms energy: -126.420185 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.408 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: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -376.875172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.875172 (E_RNA) where: Base-Base interactions energy: -256.481 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.034 local terms energy: -120.359811 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -32.388 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -379.593826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.593826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593826 (E_RNA) where: Base-Base interactions energy: -253.299 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.541 local terms energy: -125.753984 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -374.039779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.039779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.039779 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.398 local terms energy: -115.561880 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -344.931630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.931630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.931630 (E_RNA) where: Base-Base interactions energy: -233.820 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.007 local terms energy: -111.104488 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -308.765464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.765464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.765464 (E_RNA) where: Base-Base interactions energy: -206.778 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.353 local terms energy: -101.634132 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -238.827025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.827025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.827025 (E_RNA) where: Base-Base interactions energy: -140.841 where: short stacking energy: -59.539 Base-Backbone interact. energy: 0.191 local terms energy: -98.177449 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -112.325862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.325862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.325862 (E_RNA) where: Base-Base interactions energy: -58.074 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.786 local terms energy: -53.465219 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -103.713544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.713544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.713544 (E_RNA) where: Base-Base interactions energy: -35.697 where: short stacking energy: -24.406 Base-Backbone interact. energy: 0.319 local terms energy: -68.334904 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.310207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.310207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.310207 (E_RNA) where: Base-Base interactions energy: -273.905 where: short stacking energy: -120.903 Base-Backbone interact. energy: 0.232 local terms energy: -121.637069 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -398.712607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.712607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.712607 (E_RNA) where: Base-Base interactions energy: -275.927 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.008 local terms energy: -122.777646 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -18.630 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: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -369.839314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.839314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.839314 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -119.502 Base-Backbone interact. energy: 1.105 local terms energy: -118.247734 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -355.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.149108 (E_RNA) where: Base-Base interactions energy: -243.733 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.002 local terms energy: -111.414331 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -28.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -376.632766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632766 (E_RNA) where: Base-Base interactions energy: -259.076 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.244 local terms energy: -117.312013 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -17.626 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -356.785327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.785327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.785327 (E_RNA) where: Base-Base interactions energy: -242.478 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.495 local terms energy: -113.812308 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -357.272878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.272878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.272878 (E_RNA) where: Base-Base interactions energy: -242.941 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.529 local terms energy: -113.803075 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -233.833834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.833834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.833834 (E_RNA) where: Base-Base interactions energy: -143.776 where: short stacking energy: -68.366 Base-Backbone interact. energy: -0.263 local terms energy: -89.795662 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -15.587 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: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -110.994734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.994734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.994734 (E_RNA) where: Base-Base interactions energy: -44.768 where: short stacking energy: -35.589 Base-Backbone interact. energy: -1.470 local terms energy: -64.757134 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: 1.136 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -101.234651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.234651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.234651 (E_RNA) where: Base-Base interactions energy: -34.099 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.970 local terms energy: -66.165578 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: 0.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -392.298215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298215 (E_RNA) where: Base-Base interactions energy: -272.380 where: short stacking energy: -121.224 Base-Backbone interact. energy: -0.045 local terms energy: -119.873572 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -389.901012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.901012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.901012 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.039 local terms energy: -129.538630 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.745 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -381.320330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.320330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.320330 (E_RNA) where: Base-Base interactions energy: -261.802 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.428 local terms energy: -119.090301 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.167 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -366.391251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391251 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.443 local terms energy: -108.751707 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -35.799 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -359.897801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.897801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.897801 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -106.661 Base-Backbone interact. energy: -0.001 local terms energy: -121.204115 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -349.308614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.308614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.308614 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.235 local terms energy: -103.574781 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -322.224621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.224621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.224621 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.745 local terms energy: -101.464233 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -260.875236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.875236 (E_RNA) where: Base-Base interactions energy: -162.749 where: short stacking energy: -66.128 Base-Backbone interact. energy: -0.287 local terms energy: -97.839889 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -24.194 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -114.782867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782867 (E_RNA) where: Base-Base interactions energy: -42.955 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.366 local terms energy: -71.461844 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -104.241480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.241480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.241480 (E_RNA) where: Base-Base interactions energy: -30.463 where: short stacking energy: -21.543 Base-Backbone interact. energy: 0.931 local terms energy: -74.709846 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: 5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -392.037145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037145 (E_RNA) where: Base-Base interactions energy: -270.125 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.219 local terms energy: -121.693667 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -387.317573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.317573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.317573 (E_RNA) where: Base-Base interactions energy: -269.709 where: short stacking energy: -113.412 Base-Backbone interact. energy: -0.010 local terms energy: -117.598739 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.110 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -379.696406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.696406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.696406 (E_RNA) where: Base-Base interactions energy: -260.930 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.279 local terms energy: -118.487102 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -12.692 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -370.948278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.948278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.948278 (E_RNA) where: Base-Base interactions energy: -256.939 where: short stacking energy: -116.259 Base-Backbone interact. energy: -0.196 local terms energy: -113.813522 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -36.206 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -359.158463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.158463 (E_RNA) where: Base-Base interactions energy: -252.354 where: short stacking energy: -117.697 Base-Backbone interact. energy: 0.082 local terms energy: -106.886474 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -351.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.484690 (E_RNA) where: Base-Base interactions energy: -245.371 where: short stacking energy: -107.957 Base-Backbone interact. energy: -0.038 local terms energy: -106.075478 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -252.030262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.030262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.030262 (E_RNA) where: Base-Base interactions energy: -158.947 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.348 local terms energy: -92.735553 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -15.964 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: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -294.305405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.305405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.305405 (E_RNA) where: Base-Base interactions energy: -205.646 where: short stacking energy: -85.653 Base-Backbone interact. energy: 0.362 local terms energy: -89.021911 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -122.011714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.011714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.011714 (E_RNA) where: Base-Base interactions energy: -48.285 where: short stacking energy: -48.285 Base-Backbone interact. energy: -0.222 local terms energy: -73.504582 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -8.703 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -103.863345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.863345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.863345 (E_RNA) where: Base-Base interactions energy: -30.308 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.168 local terms energy: -73.387800 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -12.075 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: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -393.017001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.017001 (E_RNA) where: Base-Base interactions energy: -263.587 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.509 local terms energy: -128.921200 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -387.354914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.354914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.354914 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.544 local terms energy: -129.156900 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -33.000 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: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -383.060719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.060719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060719 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.339 local terms energy: -121.279856 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -369.881058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.881058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.881058 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.030 local terms energy: -122.622363 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -32.463 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -367.785545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.785545 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.709 local terms energy: -122.758349 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.958 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -353.159931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.159931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.159931 (E_RNA) where: Base-Base interactions energy: -247.762 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.148 local terms energy: -105.249500 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -16.127 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -267.639901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.639901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.639901 (E_RNA) where: Base-Base interactions energy: -162.912 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.259 local terms energy: -104.469460 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -300.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.986244 (E_RNA) where: Base-Base interactions energy: -194.543 where: short stacking energy: -87.978 Base-Backbone interact. energy: -0.664 local terms energy: -105.778512 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -118.568921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.568921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.568921 (E_RNA) where: Base-Base interactions energy: -47.787 where: short stacking energy: -47.012 Base-Backbone interact. energy: 0.490 local terms energy: -71.271722 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -101.615744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.615744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.615744 (E_RNA) where: Base-Base interactions energy: -37.509 where: short stacking energy: -35.779 Base-Backbone interact. energy: -0.737 local terms energy: -63.369652 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -399.118643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.118643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.118643 (E_RNA) where: Base-Base interactions energy: -273.228 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.291 local terms energy: -125.600223 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -38.056 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -385.239672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.239672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.239672 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -121.582 Base-Backbone interact. energy: -0.005 local terms energy: -127.976613 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -36.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -382.771706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.771706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.771706 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -118.012 Base-Backbone interact. energy: -0.082 local terms energy: -118.524421 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -374.775615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.775615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.775615 (E_RNA) where: Base-Base interactions energy: -256.584 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.787 local terms energy: -117.404467 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -34.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -361.091909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.091909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.091909 (E_RNA) where: Base-Base interactions energy: -250.263 where: short stacking energy: -110.576 Base-Backbone interact. energy: 0.645 local terms energy: -111.473882 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -359.067127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.067127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.067127 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.497 local terms energy: -121.514893 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -36.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -291.324150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.324150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.324150 (E_RNA) where: Base-Base interactions energy: -203.019 where: short stacking energy: -96.586 Base-Backbone interact. energy: -0.173 local terms energy: -88.131740 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -251.621359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.621359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.621359 (E_RNA) where: Base-Base interactions energy: -160.348 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.313 local terms energy: -90.960657 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -117.301836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.301836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.301836 (E_RNA) where: Base-Base interactions energy: -43.878 where: short stacking energy: -36.190 Base-Backbone interact. energy: -0.503 local terms energy: -72.921014 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -110.398697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.398697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.398697 (E_RNA) where: Base-Base interactions energy: -43.198 where: short stacking energy: -37.748 Base-Backbone interact. energy: -0.181 local terms energy: -67.020131 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: 3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -392.399989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.399989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.399989 (E_RNA) where: Base-Base interactions energy: -263.908 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.621 local terms energy: -127.870461 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -35.880 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -387.928543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.928543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.928543 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -118.039 Base-Backbone interact. energy: -0.705 local terms energy: -121.976187 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -399.270176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.270176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.270176 (E_RNA) where: Base-Base interactions energy: -270.123 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.002 local terms energy: -129.144378 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -22.274 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -357.037978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.037978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.037978 (E_RNA) where: Base-Base interactions energy: -233.650 where: short stacking energy: -104.459 Base-Backbone interact. energy: -0.018 local terms energy: -123.369080 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -359.289678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.289678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.289678 (E_RNA) where: Base-Base interactions energy: -253.008 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.008 local terms energy: -106.273987 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -326.368444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.368444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.368444 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -101.452 Base-Backbone interact. energy: -1.026 local terms energy: -108.060129 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -29.966 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -289.079614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.079614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.079614 (E_RNA) where: Base-Base interactions energy: -195.726 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.097 local terms energy: -93.256069 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -21.165 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -251.901251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.901251 (E_RNA) where: Base-Base interactions energy: -169.281 where: short stacking energy: -65.976 Base-Backbone interact. energy: -2.298 local terms energy: -80.321986 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -15.441 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -127.725190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.725190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.725190 (E_RNA) where: Base-Base interactions energy: -50.444 where: short stacking energy: -36.972 Base-Backbone interact. energy: -0.101 local terms energy: -77.180078 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -8.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -109.872041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.872041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.872041 (E_RNA) where: Base-Base interactions energy: -36.005 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.224 local terms energy: -73.642448 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -10.561 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -382.506381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.506381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.506381 (E_RNA) where: Base-Base interactions energy: -260.618 where: short stacking energy: -120.168 Base-Backbone interact. energy: -0.298 local terms energy: -121.590244 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -386.896588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.896588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.896588 (E_RNA) where: Base-Base interactions energy: -259.671 where: short stacking energy: -119.212 Base-Backbone interact. energy: 1.052 local terms energy: -128.277794 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -377.464454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.464454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.464454 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.175 local terms energy: -113.523165 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -35.566 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -363.633637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.633637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.633637 (E_RNA) where: Base-Base interactions energy: -237.383 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.302 local terms energy: -125.948443 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -360.649575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.649575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.649575 (E_RNA) where: Base-Base interactions energy: -241.656 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.189 local terms energy: -118.804637 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -301.642273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.642273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.642273 (E_RNA) where: Base-Base interactions energy: -195.985 where: short stacking energy: -91.074 Base-Backbone interact. energy: -0.247 local terms energy: -105.410779 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -298.691703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.691703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691703 (E_RNA) where: Base-Base interactions energy: -207.955 where: short stacking energy: -78.182 Base-Backbone interact. energy: 0.380 local terms energy: -91.116545 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -243.324176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.324176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.324176 (E_RNA) where: Base-Base interactions energy: -149.436 where: short stacking energy: -75.947 Base-Backbone interact. energy: -1.019 local terms energy: -92.868895 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -118.729268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.729268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.729268 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -37.292 Base-Backbone interact. energy: -0.512 local terms energy: -68.242294 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: 5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -118.038856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.038856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.038856 (E_RNA) where: Base-Base interactions energy: -48.139 where: short stacking energy: -41.567 Base-Backbone interact. energy: -0.492 local terms energy: -69.408129 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: 5.284 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: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -392.109349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.109349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.109349 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.034 local terms energy: -124.190930 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -393.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592749 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -121.915 Base-Backbone interact. energy: -0.047 local terms energy: -128.284624 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -375.133963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.133963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.133963 (E_RNA) where: Base-Base interactions energy: -249.286 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.598 local terms energy: -125.249627 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -31.635 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -371.582444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582444 (E_RNA) where: Base-Base interactions energy: -252.127 where: short stacking energy: -109.950 Base-Backbone interact. energy: -0.694 local terms energy: -118.761062 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.004 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: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -356.905600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.905600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.905600 (E_RNA) where: Base-Base interactions energy: -244.784 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.018 local terms energy: -112.103953 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -304.985864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.985864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.985864 (E_RNA) where: Base-Base interactions energy: -201.286 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.539 local terms energy: -103.161243 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -23.366 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: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -296.065079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.065079 (E_RNA) where: Base-Base interactions energy: -198.815 where: short stacking energy: -81.251 Base-Backbone interact. energy: -0.115 local terms energy: -97.135088 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -215.709772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.709772 (E_RNA) where: Base-Base interactions energy: -134.263 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.490 local terms energy: -80.956789 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -15.797 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: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -130.972172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.972172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.972172 (E_RNA) where: Base-Base interactions energy: -64.054 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.673 local terms energy: -66.245397 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.999307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.999307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.999307 (E_RNA) where: Base-Base interactions energy: -41.486 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.340 local terms energy: -66.173951 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -1.412 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: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -387.167107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.167107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167107 (E_RNA) where: Base-Base interactions energy: -261.758 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.224 local terms energy: -125.185093 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -15.299 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -384.201562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.201562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.201562 (E_RNA) where: Base-Base interactions energy: -264.718 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.133 local terms energy: -119.350290 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -379.788608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.788608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.788608 (E_RNA) where: Base-Base interactions energy: -249.996 where: short stacking energy: -116.481 Base-Backbone interact. energy: -0.048 local terms energy: -129.744457 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -372.559017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.559017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.559017 (E_RNA) where: Base-Base interactions energy: -251.112 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.002 local terms energy: -121.444305 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.090 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: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -366.133114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.133114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.133114 (E_RNA) where: Base-Base interactions energy: -256.495 where: short stacking energy: -107.862 Base-Backbone interact. energy: -0.614 local terms energy: -109.023978 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -15.181 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -313.780288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.780288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.780288 (E_RNA) where: Base-Base interactions energy: -208.273 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.003 local terms energy: -105.504773 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -296.068453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.068453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.068453 (E_RNA) where: Base-Base interactions energy: -194.893 where: short stacking energy: -82.990 Base-Backbone interact. energy: -0.642 local terms energy: -100.532896 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -212.737743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.737743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.737743 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -51.624 Base-Backbone interact. energy: -0.118 local terms energy: -93.465365 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -13.618 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -136.946638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.946638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.946638 (E_RNA) where: Base-Base interactions energy: -77.562 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.251 local terms energy: -59.133494 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -6.783 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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -110.190159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.190159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.190159 (E_RNA) where: Base-Base interactions energy: -37.983 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.377 local terms energy: -71.830221 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -391.692483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.692483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.692483 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -116.168 Base-Backbone interact. energy: -0.735 local terms energy: -128.830345 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -389.186299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.186299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.186299 (E_RNA) where: Base-Base interactions energy: -258.770 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.756 local terms energy: -129.659473 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -38.505 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -389.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277484 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.009 local terms energy: -127.675088 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -365.848407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.848407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.848407 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.364 local terms energy: -126.718078 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -356.588878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.588878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.588878 (E_RNA) where: Base-Base interactions energy: -243.284 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.010 local terms energy: -113.294580 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -308.563755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.563755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.563755 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -104.087 Base-Backbone interact. energy: 0.852 local terms energy: -95.855710 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -322.281178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.281178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281178 (E_RNA) where: Base-Base interactions energy: -226.144 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.076 local terms energy: -96.060425 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -4.288 tors. eta vs tors. theta energy: -31.601 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -225.936010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.936010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.936010 (E_RNA) where: Base-Base interactions energy: -137.523 where: short stacking energy: -76.099 Base-Backbone interact. energy: -0.341 local terms energy: -88.071309 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -112.768511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.768511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.768511 (E_RNA) where: Base-Base interactions energy: -41.326 where: short stacking energy: -40.949 Base-Backbone interact. energy: 2.219 local terms energy: -73.662089 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -112.285590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.285590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.285590 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.174 local terms energy: -70.640968 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -404.506127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.506127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.506127 (E_RNA) where: Base-Base interactions energy: -277.517 where: short stacking energy: -127.050 Base-Backbone interact. energy: -0.002 local terms energy: -126.987143 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -392.951778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.951778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951778 (E_RNA) where: Base-Base interactions energy: -263.773 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.854 local terms energy: -128.325404 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -37.389 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -376.460097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460097 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -113.272 Base-Backbone interact. energy: -0.285 local terms energy: -123.984740 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -352.563656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.563656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.563656 (E_RNA) where: Base-Base interactions energy: -239.313 where: short stacking energy: -112.684 Base-Backbone interact. energy: 0.680 local terms energy: -113.931189 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -317.020862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.020862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.020862 (E_RNA) where: Base-Base interactions energy: -208.673 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.758 local terms energy: -107.589254 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -24.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -351.577010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.577010 (E_RNA) where: Base-Base interactions energy: -241.225 where: short stacking energy: -99.986 Base-Backbone interact. energy: -0.416 local terms energy: -109.936710 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -327.392247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.392247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.392247 (E_RNA) where: Base-Base interactions energy: -225.043 where: short stacking energy: -97.268 Base-Backbone interact. energy: -0.024 local terms energy: -102.325856 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.868 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -208.764366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.764366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.764366 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -59.678 Base-Backbone interact. energy: -0.291 local terms energy: -78.804173 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -121.926563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.926563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.926563 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -38.237 Base-Backbone interact. energy: 0.827 local terms energy: -77.821410 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -8.569 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -98.965951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965951 (E_RNA) where: Base-Base interactions energy: -27.360 where: short stacking energy: -24.509 Base-Backbone interact. energy: 1.744 local terms energy: -73.349482 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: 2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -396.534769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.534769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.534769 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.000 local terms energy: -132.643872 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.744 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -389.307615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.307615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.307615 (E_RNA) where: Base-Base interactions energy: -271.061 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.033 local terms energy: -118.213469 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -381.351606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.351606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.351606 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.293 local terms energy: -117.679510 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -341.317244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.317244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.317244 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.365 local terms energy: -111.760397 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -332.485279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.485279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.485279 (E_RNA) where: Base-Base interactions energy: -217.752 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.162 local terms energy: -114.570681 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -27.726 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: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -346.627024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.627024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.627024 (E_RNA) where: Base-Base interactions energy: -234.831 where: short stacking energy: -98.978 Base-Backbone interact. energy: -0.024 local terms energy: -111.772266 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -16.529 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: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -334.252206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.252206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.252206 (E_RNA) where: Base-Base interactions energy: -221.751 where: short stacking energy: -92.726 Base-Backbone interact. energy: 0.005 local terms energy: -112.505792 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -29.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -206.664291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.664291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.664291 (E_RNA) where: Base-Base interactions energy: -120.202 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.139 local terms energy: -86.323003 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -124.802638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.802638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.802638 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.235 local terms energy: -75.693453 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -15.551 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: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -116.343387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.343387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.343387 (E_RNA) where: Base-Base interactions energy: -32.946 where: short stacking energy: -32.946 Base-Backbone interact. energy: -0.949 local terms energy: -82.448423 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -2.224 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: 398 Temperature: 0.900000 Total energy: -392.129983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.129983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.129983 (E_RNA) where: Base-Base interactions energy: -263.270 where: short stacking energy: -116.784 Base-Backbone interact. energy: -1.015 local terms energy: -127.845173 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -389.898196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.898196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.898196 (E_RNA) where: Base-Base interactions energy: -266.449 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.001 local terms energy: -123.447972 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -36.091 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -374.077984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.077984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.077984 (E_RNA) where: Base-Base interactions energy: -250.816 where: short stacking energy: -112.843 Base-Backbone interact. energy: -0.596 local terms energy: -122.665691 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -371.028557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.028557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.028557 (E_RNA) where: Base-Base interactions energy: -244.765 where: short stacking energy: -109.810 Base-Backbone interact. energy: -0.009 local terms energy: -126.253836 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -364.935305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.935305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.935305 (E_RNA) where: Base-Base interactions energy: -249.723 where: short stacking energy: -105.563 Base-Backbone interact. energy: -0.001 local terms energy: -115.211428 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -347.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.500398 (E_RNA) where: Base-Base interactions energy: -234.466 where: short stacking energy: -104.199 Base-Backbone interact. energy: -0.146 local terms energy: -112.888323 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -353.700449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.700449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.700449 (E_RNA) where: Base-Base interactions energy: -243.794 where: short stacking energy: -104.167 Base-Backbone interact. energy: 0.727 local terms energy: -110.633969 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -31.277 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -212.370289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.370289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.370289 (E_RNA) where: Base-Base interactions energy: -124.337 where: short stacking energy: -64.726 Base-Backbone interact. energy: -1.294 local terms energy: -86.739608 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -117.762288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.762288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.762288 (E_RNA) where: Base-Base interactions energy: -46.606 where: short stacking energy: -39.865 Base-Backbone interact. energy: 1.074 local terms energy: -72.229585 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -110.335420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.335420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.335420 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.859 local terms energy: -64.324410 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -0.265 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: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -388.122768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.122768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.122768 (E_RNA) where: Base-Base interactions energy: -265.008 where: short stacking energy: -119.005 Base-Backbone interact. energy: 0.037 local terms energy: -123.151732 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -384.653505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.653505 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.149 local terms energy: -118.319176 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -378.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305798 (E_RNA) where: Base-Base interactions energy: -254.948 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.426 local terms energy: -122.931107 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -371.244562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.244562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.244562 (E_RNA) where: Base-Base interactions energy: -258.342 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.031 local terms energy: -112.871735 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -32.080 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: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -352.518860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.518860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.518860 (E_RNA) where: Base-Base interactions energy: -233.621 where: short stacking energy: -107.783 Base-Backbone interact. energy: -0.441 local terms energy: -118.456764 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -20.418 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -355.634867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.634867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.634867 (E_RNA) where: Base-Base interactions energy: -239.179 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.085 local terms energy: -116.370960 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -338.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.013417 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -97.240 Base-Backbone interact. energy: -0.525 local terms energy: -104.123207 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -120.948898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.948898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.948898 (E_RNA) where: Base-Base interactions energy: -38.734 where: short stacking energy: -35.220 Base-Backbone interact. energy: -1.351 local terms energy: -80.863346 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -7.372 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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -177.332134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.332134 (E_RNA) where: Base-Base interactions energy: -113.068 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.649 local terms energy: -63.614631 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -102.135422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.135422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.135422 (E_RNA) where: Base-Base interactions energy: -34.922 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.728 local terms energy: -66.485812 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -385.988228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.988228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.988228 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.007 local terms energy: -124.894407 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -379.953632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.953632 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.001 local terms energy: -123.582150 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -379.814446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.814446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.814446 (E_RNA) where: Base-Base interactions energy: -262.053 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.124 local terms energy: -117.637704 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.312 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -374.953189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953189 (E_RNA) where: Base-Base interactions energy: -255.124 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.012 local terms energy: -119.817410 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -370.861560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.861560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.861560 (E_RNA) where: Base-Base interactions energy: -251.343 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.326 local terms energy: -119.192879 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -325.022859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.022859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.022859 (E_RNA) where: Base-Base interactions energy: -215.252 where: short stacking energy: -102.732 Base-Backbone interact. energy: -3.199 local terms energy: -106.571912 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -30.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -324.338953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.338953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.338953 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -89.575 Base-Backbone interact. energy: -0.693 local terms energy: -103.190957 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -160.264245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.264245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.264245 (E_RNA) where: Base-Base interactions energy: -94.557 where: short stacking energy: -52.519 Base-Backbone interact. energy: 0.583 local terms energy: -66.289599 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -1.054 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -190.929346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.929346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.929346 (E_RNA) where: Base-Base interactions energy: -120.102 where: short stacking energy: -51.710 Base-Backbone interact. energy: -0.853 local terms energy: -69.974729 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -8.003 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -103.056737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.056737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.056737 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -34.158 Base-Backbone interact. energy: 0.227 local terms energy: -63.966297 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -14.462 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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -392.271844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.271844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.271844 (E_RNA) where: Base-Base interactions energy: -268.619 where: short stacking energy: -117.798 Base-Backbone interact. energy: -0.870 local terms energy: -122.782948 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -371.145946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.145946 (E_RNA) where: Base-Base interactions energy: -258.399 where: short stacking energy: -104.041 Base-Backbone interact. energy: -0.932 local terms energy: -111.815248 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -373.524419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.524419 (E_RNA) where: Base-Base interactions energy: -258.057 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.002 local terms energy: -115.465115 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -375.190237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.190237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.190237 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -109.724 Base-Backbone interact. energy: -0.532 local terms energy: -127.579118 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.548 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -355.421596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.421596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.421596 (E_RNA) where: Base-Base interactions energy: -242.771 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.070 local terms energy: -112.580409 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.962 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -342.554465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.554465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.554465 (E_RNA) where: Base-Base interactions energy: -231.834 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.572 local terms energy: -110.148278 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -15.692 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: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -301.592286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.592286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.592286 (E_RNA) where: Base-Base interactions energy: -206.892 where: short stacking energy: -83.801 Base-Backbone interact. energy: -0.093 local terms energy: -94.607515 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -174.920655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.920655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.920655 (E_RNA) where: Base-Base interactions energy: -98.344 where: short stacking energy: -54.459 Base-Backbone interact. energy: 1.909 local terms energy: -78.486102 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -9.528 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -125.147284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.147284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.147284 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -43.542 Base-Backbone interact. energy: 1.379 local terms energy: -77.218516 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -109.625762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.625762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.625762 (E_RNA) where: Base-Base interactions energy: -39.791 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.175 local terms energy: -69.660175 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -393.945190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.945190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.945190 (E_RNA) where: Base-Base interactions energy: -262.467 where: short stacking energy: -115.127 Base-Backbone interact. energy: -0.021 local terms energy: -131.457276 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -371.705791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.705791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705791 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.072 local terms energy: -117.989650 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -373.030230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.030230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.030230 (E_RNA) where: Base-Base interactions energy: -252.109 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.033 local terms energy: -120.887842 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -367.496929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.496929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.496929 (E_RNA) where: Base-Base interactions energy: -248.629 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.173 local terms energy: -118.695504 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -16.644 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -353.522682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.522682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.522682 (E_RNA) where: Base-Base interactions energy: -236.588 where: short stacking energy: -110.017 Base-Backbone interact. energy: 0.250 local terms energy: -117.184432 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -354.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.859103 (E_RNA) where: Base-Base interactions energy: -234.052 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.022 local terms energy: -120.784736 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -16.794 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -253.243649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.243649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.243649 (E_RNA) where: Base-Base interactions energy: -162.505 where: short stacking energy: -84.104 Base-Backbone interact. energy: -0.452 local terms energy: -90.286240 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -22.319 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -292.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.912888 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.375 local terms energy: -96.604619 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -107.801660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.801660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.801660 (E_RNA) where: Base-Base interactions energy: -34.746 where: short stacking energy: -34.215 Base-Backbone interact. energy: 0.989 local terms energy: -74.044635 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -1.255 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: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -148.192518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.192518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.192518 (E_RNA) where: Base-Base interactions energy: -77.953 where: short stacking energy: -40.610 Base-Backbone interact. energy: 0.716 local terms energy: -70.955386 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -396.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.492358 (E_RNA) where: Base-Base interactions energy: -265.750 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.333 local terms energy: -130.409309 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -381.350333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350333 (E_RNA) where: Base-Base interactions energy: -247.777 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.633 local terms energy: -132.940350 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -20.407 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -376.721690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.721690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.721690 (E_RNA) where: Base-Base interactions energy: -265.251 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.001 local terms energy: -111.470326 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -345.207271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.207271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.207271 (E_RNA) where: Base-Base interactions energy: -225.270 where: short stacking energy: -103.718 Base-Backbone interact. energy: -0.002 local terms energy: -119.935253 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -362.369679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.369679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.369679 (E_RNA) where: Base-Base interactions energy: -244.826 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.029 local terms energy: -117.514297 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -37.894 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -361.137090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.137090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.137090 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.219 local terms energy: -116.436056 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -36.992 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -263.683772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.683772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.683772 (E_RNA) where: Base-Base interactions energy: -169.682 where: short stacking energy: -72.232 Base-Backbone interact. energy: -0.803 local terms energy: -93.197908 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -19.040 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: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -292.620941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.620941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.620941 (E_RNA) where: Base-Base interactions energy: -211.811 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.069 local terms energy: -80.740802 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -129.460855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.460855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.460855 (E_RNA) where: Base-Base interactions energy: -63.244 where: short stacking energy: -56.858 Base-Backbone interact. energy: -0.145 local terms energy: -66.072553 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -5.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -111.531062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.531062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.531062 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -38.448 Base-Backbone interact. energy: -0.332 local terms energy: -67.077752 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -391.602084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.602084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.602084 (E_RNA) where: Base-Base interactions energy: -270.242 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.358 local terms energy: -121.002902 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -384.979734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979734 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.212 local terms energy: -115.733996 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -373.863284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.863284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.863284 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.081 local terms energy: -110.702514 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -20.466 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -355.657385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657385 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -114.627 Base-Backbone interact. energy: 0.198 local terms energy: -110.878414 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.952637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.952637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.952637 (E_RNA) where: Base-Base interactions energy: -249.554 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.110 local terms energy: -113.288691 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -357.834803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.834803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.834803 (E_RNA) where: Base-Base interactions energy: -241.563 where: short stacking energy: -109.443 Base-Backbone interact. energy: -0.555 local terms energy: -115.717212 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -32.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -300.712792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.712792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.712792 (E_RNA) where: Base-Base interactions energy: -187.941 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.424 local terms energy: -112.348263 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -233.165330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.165330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165330 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.104 local terms energy: -89.749905 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -115.092442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.092442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.092442 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -41.016 Base-Backbone interact. energy: 0.199 local terms energy: -67.842976 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.166 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: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -120.332693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.332693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.332693 (E_RNA) where: Base-Base interactions energy: -40.708 where: short stacking energy: -38.727 Base-Backbone interact. energy: -0.514 local terms energy: -79.110705 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -403.519498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.519498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.519498 (E_RNA) where: Base-Base interactions energy: -270.983 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.883 local terms energy: -131.653546 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -391.824386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.824386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.824386 (E_RNA) where: Base-Base interactions energy: -264.965 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.444 local terms energy: -126.415023 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -372.737043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.737043 (E_RNA) where: Base-Base interactions energy: -257.765 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.006 local terms energy: -114.965996 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -36.021 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: 405 Temperature: 1.050000 Total energy: -370.770024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.770024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.770024 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -115.615 Base-Backbone interact. energy: 0.186 local terms energy: -116.912753 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -337.772611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.772611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772611 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -98.353 Base-Backbone interact. energy: 0.528 local terms energy: -108.791439 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -358.878267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.878267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.878267 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.002 local terms energy: -121.740674 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -19.413 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: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -304.766619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.766619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.766619 (E_RNA) where: Base-Base interactions energy: -210.767 where: short stacking energy: -94.721 Base-Backbone interact. energy: -0.063 local terms energy: -93.937226 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -262.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.233599 (E_RNA) where: Base-Base interactions energy: -168.710 where: short stacking energy: -73.271 Base-Backbone interact. energy: -0.099 local terms energy: -93.424583 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -117.061160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.061160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.061160 (E_RNA) where: Base-Base interactions energy: -42.988 where: short stacking energy: -42.555 Base-Backbone interact. energy: -0.113 local terms energy: -73.960216 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -107.536888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.536888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.536888 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.240 local terms energy: -68.516979 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -4.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -382.495641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.495641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.495641 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.258 local terms energy: -124.009121 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -33.159 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -389.354992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.354992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.354992 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.955 local terms energy: -133.118756 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -36.176 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: 406 Temperature: 1.000000 Total energy: -381.904626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.904626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.904626 (E_RNA) where: Base-Base interactions energy: -259.772 where: short stacking energy: -114.709 Base-Backbone interact. energy: -0.306 local terms energy: -121.826482 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -377.485344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.485344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.485344 (E_RNA) where: Base-Base interactions energy: -260.784 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.332 local terms energy: -116.368905 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.306 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: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -361.748517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.748517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.748517 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.001 local terms energy: -120.124401 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -323.239355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.239355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.239355 (E_RNA) where: Base-Base interactions energy: -219.091 where: short stacking energy: -100.633 Base-Backbone interact. energy: -0.790 local terms energy: -103.358468 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -278.526986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.526986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.526986 (E_RNA) where: Base-Base interactions energy: -184.852 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.789 local terms energy: -92.886695 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -20.259 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: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -301.860369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.860369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.860369 (E_RNA) where: Base-Base interactions energy: -186.005 where: short stacking energy: -81.920 Base-Backbone interact. energy: -0.147 local terms energy: -115.708164 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -28.403 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -116.179565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.179565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.179565 (E_RNA) where: Base-Base interactions energy: -36.552 where: short stacking energy: -36.614 Base-Backbone interact. energy: -0.074 local terms energy: -79.553141 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -109.825597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.825597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.825597 (E_RNA) where: Base-Base interactions energy: -42.661 where: short stacking energy: -26.846 Base-Backbone interact. energy: -0.323 local terms energy: -66.841823 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -401.532691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.532691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.532691 (E_RNA) where: Base-Base interactions energy: -270.980 where: short stacking energy: -119.579 Base-Backbone interact. energy: -0.218 local terms energy: -130.334377 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -38.085 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: 407 Temperature: 0.950000 Total energy: -390.116247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.116247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.116247 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.469 local terms energy: -129.252225 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -381.825443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.825443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.825443 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.804 local terms energy: -125.706727 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -374.101350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.101350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.101350 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.417 local terms energy: -112.955777 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -366.159992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.159992 (E_RNA) where: Base-Base interactions energy: -247.931 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.125 local terms energy: -118.103515 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -24.375 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -295.755403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.755403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.755403 (E_RNA) where: Base-Base interactions energy: -197.096 where: short stacking energy: -80.176 Base-Backbone interact. energy: -0.202 local terms energy: -98.456761 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -348.557333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.557333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.557333 (E_RNA) where: Base-Base interactions energy: -241.777 where: short stacking energy: -102.576 Base-Backbone interact. energy: 0.153 local terms energy: -106.934054 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -316.493199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.493199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.493199 (E_RNA) where: Base-Base interactions energy: -207.522 where: short stacking energy: -89.000 Base-Backbone interact. energy: -0.020 local terms energy: -108.951698 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -15.940 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: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -112.618804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.618804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.618804 (E_RNA) where: Base-Base interactions energy: -38.468 where: short stacking energy: -30.908 Base-Backbone interact. energy: 0.120 local terms energy: -74.271067 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -113.356699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.356699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.356699 (E_RNA) where: Base-Base interactions energy: -50.622 where: short stacking energy: -18.858 Base-Backbone interact. energy: -0.083 local terms energy: -62.651307 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: 6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -394.463823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.463823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.463823 (E_RNA) where: Base-Base interactions energy: -265.156 where: short stacking energy: -123.457 Base-Backbone interact. energy: -0.032 local terms energy: -129.275514 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -34.582 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: 408 Temperature: 0.950000 Total energy: -386.790394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.790394 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.045 local terms energy: -119.251230 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -379.561501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.561501 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.002 local terms energy: -122.175444 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -39.216 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -378.495372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.495372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.495372 (E_RNA) where: Base-Base interactions energy: -259.671 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.002 local terms energy: -118.822457 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -35.394 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: 408 Temperature: 1.100000 Total energy: -372.892487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.892487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.892487 (E_RNA) where: Base-Base interactions energy: -251.095 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.949 local terms energy: -120.848136 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -302.498887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.498887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.498887 (E_RNA) where: Base-Base interactions energy: -205.205 where: short stacking energy: -87.204 Base-Backbone interact. energy: -1.083 local terms energy: -96.210865 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -347.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.138284 (E_RNA) where: Base-Base interactions energy: -238.425 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.077 local terms energy: -108.636558 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -30.331 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -343.095486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095486 (E_RNA) where: Base-Base interactions energy: -222.635 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.083 local terms energy: -120.377643 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -121.114146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.114146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.114146 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -52.060 Base-Backbone interact. energy: -0.101 local terms energy: -59.046306 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -120.966574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.966574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.966574 (E_RNA) where: Base-Base interactions energy: -46.729 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.236 local terms energy: -74.001966 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -386.183910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.183910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.183910 (E_RNA) where: Base-Base interactions energy: -260.017 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.009 local terms energy: -126.157643 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -377.953284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.953284 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.151 local terms energy: -123.025367 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -369.199496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.199496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.199496 (E_RNA) where: Base-Base interactions energy: -248.288 where: short stacking energy: -106.005 Base-Backbone interact. energy: -0.095 local terms energy: -120.815974 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -362.901061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.901061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.901061 (E_RNA) where: Base-Base interactions energy: -246.326 where: short stacking energy: -104.308 Base-Backbone interact. energy: 0.929 local terms energy: -117.503849 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -15.765 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: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -363.507337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.507337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507337 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.010 local terms energy: -105.480260 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -342.050833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.050833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.050833 (E_RNA) where: Base-Base interactions energy: -222.503 where: short stacking energy: -101.874 Base-Backbone interact. energy: 1.115 local terms energy: -120.662581 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -308.769478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.769478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769478 (E_RNA) where: Base-Base interactions energy: -211.068 where: short stacking energy: -94.780 Base-Backbone interact. energy: 3.764 local terms energy: -101.465255 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -297.070041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.070041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.070041 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -86.999 Base-Backbone interact. energy: -0.703 local terms energy: -89.218836 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -125.121603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.121603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.121603 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -44.225 Base-Backbone interact. energy: -0.157 local terms energy: -78.959791 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -111.401881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.401881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.401881 (E_RNA) where: Base-Base interactions energy: -37.330 where: short stacking energy: -32.260 Base-Backbone interact. energy: 2.440 local terms energy: -76.511228 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -6.126 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -399.203191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.203191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.203191 (E_RNA) where: Base-Base interactions energy: -270.204 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.010 local terms energy: -128.988772 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -387.290056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.290056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.290056 (E_RNA) where: Base-Base interactions energy: -262.515 where: short stacking energy: -121.524 Base-Backbone interact. energy: -0.305 local terms energy: -124.469630 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -374.476773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.476773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.476773 (E_RNA) where: Base-Base interactions energy: -254.801 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.005 local terms energy: -119.670969 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -368.084129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.084129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.084129 (E_RNA) where: Base-Base interactions energy: -250.091 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.179 local terms energy: -117.813871 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -353.106792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.106792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.106792 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.107 local terms energy: -106.306170 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -365.618703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.618703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.618703 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.054 local terms energy: -120.876195 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -300.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.058970 (E_RNA) where: Base-Base interactions energy: -193.539 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.581 local terms energy: -105.939127 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -288.131712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.131712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.131712 (E_RNA) where: Base-Base interactions energy: -183.248 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.037 local terms energy: -104.845989 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -20.097 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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -126.068450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.068450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.068450 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.206 local terms energy: -72.751197 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -109.249613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.249613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.249613 (E_RNA) where: Base-Base interactions energy: -36.435 where: short stacking energy: -36.261 Base-Backbone interact. energy: -0.021 local terms energy: -72.794376 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -392.175895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175895 (E_RNA) where: Base-Base interactions energy: -264.317 where: short stacking energy: -118.724 Base-Backbone interact. energy: -0.301 local terms energy: -127.558295 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.419 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: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -390.616751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.616751 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.722 local terms energy: -125.325596 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -383.634350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.634350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.634350 (E_RNA) where: Base-Base interactions energy: -265.209 where: short stacking energy: -121.985 Base-Backbone interact. energy: -0.398 local terms energy: -118.026867 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -375.546964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546964 (E_RNA) where: Base-Base interactions energy: -255.968 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.796 local terms energy: -118.782782 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -361.531261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.531261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.531261 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -113.221 Base-Backbone interact. energy: -1.211 local terms energy: -101.317024 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -33.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -338.802350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.802350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.802350 (E_RNA) where: Base-Base interactions energy: -234.233 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.089 local terms energy: -104.480205 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -26.714 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: 411 Temperature: 1.200000 Total energy: -277.264156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.264156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.264156 (E_RNA) where: Base-Base interactions energy: -192.463 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.521 local terms energy: -84.279981 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.961 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: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -292.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.010101 (E_RNA) where: Base-Base interactions energy: -193.315 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.091 local terms energy: -98.604180 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -111.788895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.788895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.788895 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -38.490 Base-Backbone interact. energy: 2.763 local terms energy: -71.868136 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: 3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.911671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.911671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.911671 (E_RNA) where: Base-Base interactions energy: -52.633 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.284 local terms energy: -61.994574 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: 3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -390.076230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076230 (E_RNA) where: Base-Base interactions energy: -263.670 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.011 local terms energy: -126.395250 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -388.642843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.642843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.642843 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.001 local terms energy: -122.992485 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -391.663999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.663999 (E_RNA) where: Base-Base interactions energy: -267.403 where: short stacking energy: -121.566 Base-Backbone interact. energy: -0.289 local terms energy: -123.972004 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -376.983633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.983633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.983633 (E_RNA) where: Base-Base interactions energy: -254.629 where: short stacking energy: -118.439 Base-Backbone interact. energy: -0.009 local terms energy: -122.345685 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -15.049 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -360.239440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.239440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.239440 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.004 local terms energy: -110.456775 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -350.736045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.736045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.736045 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -95.775 Base-Backbone interact. energy: 0.174 local terms energy: -115.564431 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -19.748 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: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -297.306371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.306371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.306371 (E_RNA) where: Base-Base interactions energy: -209.726 where: short stacking energy: -85.057 Base-Backbone interact. energy: -1.208 local terms energy: -86.372330 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -21.120 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -244.762601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.762601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.762601 (E_RNA) where: Base-Base interactions energy: -160.917 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.823 local terms energy: -83.021803 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -9.017 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -111.256873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.256873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.256873 (E_RNA) where: Base-Base interactions energy: -38.984 where: short stacking energy: -34.059 Base-Backbone interact. energy: 0.063 local terms energy: -72.336049 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -104.726812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.726812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.726812 (E_RNA) where: Base-Base interactions energy: -37.828 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.277 local terms energy: -66.622066 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.786 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: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -399.906933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.906933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906933 (E_RNA) where: Base-Base interactions energy: -266.770 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.002 local terms energy: -133.135357 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -385.619037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.619037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.619037 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.002 local terms energy: -131.355567 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -38.503 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -379.873411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.873411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.873411 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -113.707 Base-Backbone interact. energy: 0.000 local terms energy: -119.015644 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -376.158934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.158934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.158934 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.027 local terms energy: -117.842743 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -363.658548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.658548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.658548 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.116 local terms energy: -120.678720 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -307.819576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.819576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.819576 (E_RNA) where: Base-Base interactions energy: -208.352 where: short stacking energy: -94.099 Base-Backbone interact. energy: -0.681 local terms energy: -98.785872 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -346.330309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.330309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.330309 (E_RNA) where: Base-Base interactions energy: -228.783 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.099 local terms energy: -117.447667 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -293.669518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.669518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.669518 (E_RNA) where: Base-Base interactions energy: -202.584 where: short stacking energy: -81.627 Base-Backbone interact. energy: -0.111 local terms energy: -90.974517 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -19.078 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -110.454700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.454700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.454700 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.211 local terms energy: -64.540157 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -0.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -112.987025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.987025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.987025 (E_RNA) where: Base-Base interactions energy: -48.936 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.055 local terms energy: -63.995717 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -9.954 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -392.088276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.088276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.088276 (E_RNA) where: Base-Base interactions energy: -258.870 where: short stacking energy: -124.345 Base-Backbone interact. energy: 0.430 local terms energy: -133.648713 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -390.113302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113302 (E_RNA) where: Base-Base interactions energy: -265.074 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.323 local terms energy: -124.716360 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -379.112446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.112446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112446 (E_RNA) where: Base-Base interactions energy: -257.981 where: short stacking energy: -120.169 Base-Backbone interact. energy: -0.080 local terms energy: -121.050618 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -388.520269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.520269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.520269 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.065 local terms energy: -124.233545 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -365.710507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.710507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.710507 (E_RNA) where: Base-Base interactions energy: -246.091 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.011 local terms energy: -119.608415 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -300.168661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.168661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.168661 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -91.755 Base-Backbone interact. energy: -0.014 local terms energy: -98.267121 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -24.026 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -353.946497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.946497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.946497 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.036 local terms energy: -116.686921 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -298.596869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.596869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.596869 (E_RNA) where: Base-Base interactions energy: -205.081 where: short stacking energy: -86.326 Base-Backbone interact. energy: -0.325 local terms energy: -93.190888 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -21.494 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -116.768595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.768595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.768595 (E_RNA) where: Base-Base interactions energy: -38.241 where: short stacking energy: -26.797 Base-Backbone interact. energy: -0.193 local terms energy: -78.334659 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -8.413 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -113.749604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.749604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.749604 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.128 local terms energy: -77.222892 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -388.118580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.118580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118580 (E_RNA) where: Base-Base interactions energy: -268.707 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.251 local terms energy: -119.160639 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -383.033235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.033235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.033235 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -117.399 Base-Backbone interact. energy: -0.040 local terms energy: -126.362111 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -19.080 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -377.153042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.153042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.153042 (E_RNA) where: Base-Base interactions energy: -252.929 where: short stacking energy: -116.728 Base-Backbone interact. energy: -0.126 local terms energy: -124.098020 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -365.771278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.771278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771278 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.085 local terms energy: -113.430826 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -359.134402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.134402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.134402 (E_RNA) where: Base-Base interactions energy: -239.402 where: short stacking energy: -107.422 Base-Backbone interact. energy: -1.142 local terms energy: -118.589953 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -352.575513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.575513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.575513 (E_RNA) where: Base-Base interactions energy: -239.618 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.160 local terms energy: -112.796599 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -297.866725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.866725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.866725 (E_RNA) where: Base-Base interactions energy: -200.104 where: short stacking energy: -81.798 Base-Backbone interact. energy: -0.580 local terms energy: -97.183424 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -279.900916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.900916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.900916 (E_RNA) where: Base-Base interactions energy: -192.527 where: short stacking energy: -91.948 Base-Backbone interact. energy: -0.252 local terms energy: -87.121541 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -105.953094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.953094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.953094 (E_RNA) where: Base-Base interactions energy: -27.382 where: short stacking energy: -23.363 Base-Backbone interact. energy: -0.360 local terms energy: -78.210749 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -109.389171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.389171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.389171 (E_RNA) where: Base-Base interactions energy: -40.715 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.090 local terms energy: -68.584737 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -395.124100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.124100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.124100 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -118.239 Base-Backbone interact. energy: -1.135 local terms energy: -131.193929 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -384.518604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518604 (E_RNA) where: Base-Base interactions energy: -266.027 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.047 local terms energy: -118.444468 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -365.090496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.090496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.090496 (E_RNA) where: Base-Base interactions energy: -248.885 where: short stacking energy: -103.338 Base-Backbone interact. energy: -0.173 local terms energy: -116.032885 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -370.527261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.527261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.527261 (E_RNA) where: Base-Base interactions energy: -245.512 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.543 local terms energy: -124.472680 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.152 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -358.219246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.219246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.219246 (E_RNA) where: Base-Base interactions energy: -245.192 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.849 local terms energy: -112.178463 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -323.455035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.455035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.455035 (E_RNA) where: Base-Base interactions energy: -216.505 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.073 local terms energy: -106.876788 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -26.510 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -276.197554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.197554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.197554 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -76.868 Base-Backbone interact. energy: -0.108 local terms energy: -87.630155 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -14.395 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: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -317.889542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.889542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.889542 (E_RNA) where: Base-Base interactions energy: -218.078 where: short stacking energy: -97.775 Base-Backbone interact. energy: -0.222 local terms energy: -99.589740 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.198 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -116.693472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.693472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.693472 (E_RNA) where: Base-Base interactions energy: -60.784 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.022 local terms energy: -55.887056 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -4.480 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -114.836357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.836357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.836357 (E_RNA) where: Base-Base interactions energy: -43.633 where: short stacking energy: -28.425 Base-Backbone interact. energy: -0.881 local terms energy: -70.322148 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -387.386513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.386513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.386513 (E_RNA) where: Base-Base interactions energy: -263.948 where: short stacking energy: -119.657 Base-Backbone interact. energy: 0.240 local terms energy: -123.679020 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -37.631 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: 417 Temperature: 0.950000 Total energy: -389.272173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.272173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.272173 (E_RNA) where: Base-Base interactions energy: -263.217 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.001 local terms energy: -126.054386 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -367.960532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.960532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.960532 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.128 local terms energy: -114.663889 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -32.085 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -372.236126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.236126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.236126 (E_RNA) where: Base-Base interactions energy: -256.647 where: short stacking energy: -116.101 Base-Backbone interact. energy: 0.758 local terms energy: -116.347396 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -367.152565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.152565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.152565 (E_RNA) where: Base-Base interactions energy: -253.052 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.468 local terms energy: -113.633023 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -29.101 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: 417 Temperature: 1.150000 Total energy: -278.578567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.578567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.578567 (E_RNA) where: Base-Base interactions energy: -187.771 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.134 local terms energy: -90.673207 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -290.081987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.081987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.081987 (E_RNA) where: Base-Base interactions energy: -198.372 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.487 local terms energy: -91.222844 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -20.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -303.378277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.378277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.378277 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -97.774 Base-Backbone interact. energy: -0.195 local terms energy: -95.532934 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -27.029 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: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -118.532204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.532204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.532204 (E_RNA) where: Base-Base interactions energy: -41.557 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.142 local terms energy: -76.832846 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -7.499 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -113.349997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.349997 (E_RNA) where: Base-Base interactions energy: -60.625 where: short stacking energy: -41.650 Base-Backbone interact. energy: 0.620 local terms energy: -53.344878 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -393.046652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046652 (E_RNA) where: Base-Base interactions energy: -267.276 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.884 local terms energy: -124.885990 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -381.979075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.979075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.979075 (E_RNA) where: Base-Base interactions energy: -258.898 where: short stacking energy: -111.557 Base-Backbone interact. energy: 0.165 local terms energy: -123.245984 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -383.513347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.513347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.513347 (E_RNA) where: Base-Base interactions energy: -261.857 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.003 local terms energy: -121.652582 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.664 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: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -371.665493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.665493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.665493 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.003 local terms energy: -119.055371 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -355.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.567872 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -107.212 Base-Backbone interact. energy: -0.155 local terms energy: -116.707575 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -266.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.458013 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.351 local terms energy: -82.472426 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -296.947205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.947205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.947205 (E_RNA) where: Base-Base interactions energy: -201.155 where: short stacking energy: -86.302 Base-Backbone interact. energy: -0.364 local terms energy: -95.427685 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -20.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -297.209691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209691 (E_RNA) where: Base-Base interactions energy: -198.963 where: short stacking energy: -98.002 Base-Backbone interact. energy: -0.328 local terms energy: -97.918380 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -27.123 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -124.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255828 (E_RNA) where: Base-Base interactions energy: -61.192 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.745 local terms energy: -62.319169 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -12.403 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -126.932735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.932735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.932735 (E_RNA) where: Base-Base interactions energy: -39.929 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.242 local terms energy: -86.761520 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -13.047 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -399.850932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.850932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.850932 (E_RNA) where: Base-Base interactions energy: -266.468 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.781 local terms energy: -132.602569 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -37.790 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -393.001235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.001235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.001235 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.585 local terms energy: -128.187395 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -384.810222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.810222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.810222 (E_RNA) where: Base-Base interactions energy: -260.635 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.134 local terms energy: -124.040873 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -377.253000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.253000 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.650 local terms energy: -117.652991 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -12.835 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: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -359.408632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.408632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.408632 (E_RNA) where: Base-Base interactions energy: -244.599 where: short stacking energy: -107.208 Base-Backbone interact. energy: -0.170 local terms energy: -114.640225 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -302.310555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.310555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.310555 (E_RNA) where: Base-Base interactions energy: -203.962 where: short stacking energy: -96.771 Base-Backbone interact. energy: -0.107 local terms energy: -98.241834 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -27.800 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: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -288.180117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.180117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.180117 (E_RNA) where: Base-Base interactions energy: -189.242 where: short stacking energy: -88.140 Base-Backbone interact. energy: 0.488 local terms energy: -99.425635 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -302.452693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.452693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.452693 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.210 local terms energy: -96.821528 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -22.752 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -103.881651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.881651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.881651 (E_RNA) where: Base-Base interactions energy: -38.745 where: short stacking energy: -35.156 Base-Backbone interact. energy: 0.693 local terms energy: -65.829552 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -9.420 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -105.487890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.487890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.487890 (E_RNA) where: Base-Base interactions energy: -40.014 where: short stacking energy: -26.129 Base-Backbone interact. energy: -0.925 local terms energy: -64.549296 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: 6.039 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -388.483043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.483043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.483043 (E_RNA) where: Base-Base interactions energy: -261.393 where: short stacking energy: -120.893 Base-Backbone interact. energy: 0.185 local terms energy: -127.275557 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -37.230 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -383.697321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.697321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.697321 (E_RNA) where: Base-Base interactions energy: -258.448 where: short stacking energy: -111.735 Base-Backbone interact. energy: 0.122 local terms energy: -125.371176 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -377.445915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.445915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.445915 (E_RNA) where: Base-Base interactions energy: -243.752 where: short stacking energy: -109.714 Base-Backbone interact. energy: -0.002 local terms energy: -133.691638 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -371.797028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797028 (E_RNA) where: Base-Base interactions energy: -246.080 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.046 local terms energy: -125.670992 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -363.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.242158 (E_RNA) where: Base-Base interactions energy: -245.231 where: short stacking energy: -108.797 Base-Backbone interact. energy: -0.219 local terms energy: -117.792551 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -311.380625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.380625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.380625 (E_RNA) where: Base-Base interactions energy: -205.870 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.033 local terms energy: -105.477215 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -317.396709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.396709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.396709 (E_RNA) where: Base-Base interactions energy: -221.412 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.004 local terms energy: -95.980668 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -280.581984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.581984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.581984 (E_RNA) where: Base-Base interactions energy: -187.535 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.253 local terms energy: -92.793702 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -12.770 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -123.535465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.535465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.535465 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -42.017 Base-Backbone interact. energy: 2.804 local terms energy: -59.464003 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -2.532 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -101.032909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.032909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.032909 (E_RNA) where: Base-Base interactions energy: -38.354 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.218 local terms energy: -62.460452 where: bonds (distance) C4'-P energy: -6.547 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -390.198492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198492 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.035 local terms energy: -131.408656 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -391.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.175238 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.018 local terms energy: -133.555513 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -374.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.458482 (E_RNA) where: Base-Base interactions energy: -252.597 where: short stacking energy: -107.742 Base-Backbone interact. energy: -0.007 local terms energy: -121.854366 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.925 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: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -368.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097840 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -118.930 Base-Backbone interact. energy: 0.004 local terms energy: -110.974142 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -357.703286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.703286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.703286 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -107.241 Base-Backbone interact. energy: -0.141 local terms energy: -113.455721 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -32.678 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: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -342.533992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.533992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.533992 (E_RNA) where: Base-Base interactions energy: -224.618 where: short stacking energy: -106.421 Base-Backbone interact. energy: 0.192 local terms energy: -118.108270 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -294.556446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.556446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.556446 (E_RNA) where: Base-Base interactions energy: -191.627 where: short stacking energy: -83.593 Base-Backbone interact. energy: -1.461 local terms energy: -101.468112 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -20.499 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: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -253.822709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.822709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.822709 (E_RNA) where: Base-Base interactions energy: -172.823 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.074 local terms energy: -80.925673 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -15.014 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -129.876814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.876814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.876814 (E_RNA) where: Base-Base interactions energy: -50.887 where: short stacking energy: -39.601 Base-Backbone interact. energy: -0.141 local terms energy: -78.848715 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -3.925 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -107.190905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.190905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.190905 (E_RNA) where: Base-Base interactions energy: -37.962 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.315 local terms energy: -68.914184 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -393.223246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.223246 (E_RNA) where: Base-Base interactions energy: -267.614 where: short stacking energy: -123.179 Base-Backbone interact. energy: -0.178 local terms energy: -125.430929 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -393.829876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.829876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.829876 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -121.415 Base-Backbone interact. energy: -0.886 local terms energy: -127.220525 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.716 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -373.109504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.109504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.109504 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -110.595 Base-Backbone interact. energy: -0.337 local terms energy: -122.548752 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -372.296777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296777 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.125 local terms energy: -121.814413 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.059 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -360.647003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.647003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.647003 (E_RNA) where: Base-Base interactions energy: -240.969 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.001 local terms energy: -119.677142 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -350.499603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.499603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.499603 (E_RNA) where: Base-Base interactions energy: -237.708 where: short stacking energy: -101.069 Base-Backbone interact. energy: -0.026 local terms energy: -112.764655 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -32.725 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -286.878932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.878932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.878932 (E_RNA) where: Base-Base interactions energy: -190.771 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.768 local terms energy: -95.339438 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -264.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.408737 (E_RNA) where: Base-Base interactions energy: -168.095 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.679 local terms energy: -95.634405 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -15.359 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -118.326412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.326412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.326412 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -46.099 Base-Backbone interact. energy: -1.014 local terms energy: -68.786367 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 0.887 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -106.125461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125461 (E_RNA) where: Base-Base interactions energy: -45.988 where: short stacking energy: -33.788 Base-Backbone interact. energy: -0.302 local terms energy: -59.835903 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: 1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -397.720879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.720879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.720879 (E_RNA) where: Base-Base interactions energy: -265.031 where: short stacking energy: -126.093 Base-Backbone interact. energy: -0.584 local terms energy: -132.105851 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -396.765151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.765151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.765151 (E_RNA) where: Base-Base interactions energy: -271.793 where: short stacking energy: -121.735 Base-Backbone interact. energy: -2.140 local terms energy: -122.832244 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -377.011937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.011937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.011937 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -116.225 Base-Backbone interact. energy: 0.238 local terms energy: -120.393420 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.395 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -370.195915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.195915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.195915 (E_RNA) where: Base-Base interactions energy: -245.037 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.069 local terms energy: -125.089855 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -356.930594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.930594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.930594 (E_RNA) where: Base-Base interactions energy: -242.969 where: short stacking energy: -115.002 Base-Backbone interact. energy: -0.039 local terms energy: -113.923126 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.474 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -342.849117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.849117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.849117 (E_RNA) where: Base-Base interactions energy: -231.103 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.462 local terms energy: -111.283329 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -295.710980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.710980 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -93.583 Base-Backbone interact. energy: -0.395 local terms energy: -95.634475 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -247.859286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.859286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.859286 (E_RNA) where: Base-Base interactions energy: -159.920 where: short stacking energy: -71.731 Base-Backbone interact. energy: -1.174 local terms energy: -86.764975 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -16.012 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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -115.365360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.365360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.365360 (E_RNA) where: Base-Base interactions energy: -47.385 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.820 local terms energy: -67.160553 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -5.406 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -95.845061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.845061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.845061 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -23.477 Base-Backbone interact. energy: -0.631 local terms energy: -60.836625 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: 3.342 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: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -391.418109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.418109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.418109 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.706 local terms energy: -126.669381 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -34.056 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -379.710999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.710999 (E_RNA) where: Base-Base interactions energy: -265.748 where: short stacking energy: -124.547 Base-Backbone interact. energy: -0.049 local terms energy: -113.914003 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -376.482527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.482527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.482527 (E_RNA) where: Base-Base interactions energy: -254.458 where: short stacking energy: -116.959 Base-Backbone interact. energy: -0.322 local terms energy: -121.702768 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -32.870 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -372.408637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.408637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.408637 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.236 local terms energy: -115.495791 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -367.211683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.211683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.211683 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -110.243 Base-Backbone interact. energy: -1.653 local terms energy: -122.004315 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -352.366686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.366686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.366686 (E_RNA) where: Base-Base interactions energy: -234.351 where: short stacking energy: -105.083 Base-Backbone interact. energy: -1.254 local terms energy: -116.762043 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -243.193348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193348 (E_RNA) where: Base-Base interactions energy: -161.764 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.280 local terms energy: -81.149143 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -14.257 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -282.458277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.458277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.458277 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.654 local terms energy: -92.219087 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -113.541104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.541104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.541104 (E_RNA) where: Base-Base interactions energy: -45.297 where: short stacking energy: -38.297 Base-Backbone interact. energy: 2.803 local terms energy: -71.047104 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.954 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -111.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.339358 (E_RNA) where: Base-Base interactions energy: -39.500 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.088 local terms energy: -71.751129 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -9.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -389.121634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.121634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.121634 (E_RNA) where: Base-Base interactions energy: -264.001 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.423 local terms energy: -124.697626 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -37.230 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: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -380.118912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.118912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.118912 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -115.765 Base-Backbone interact. energy: -0.124 local terms energy: -119.266438 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -377.170767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.170767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.170767 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -119.413 Base-Backbone interact. energy: 0.226 local terms energy: -119.016928 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -368.844227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.844227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.844227 (E_RNA) where: Base-Base interactions energy: -246.343 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.679 local terms energy: -121.822223 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -363.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.542981 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.081 local terms energy: -116.501016 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -352.410298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.410298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.410298 (E_RNA) where: Base-Base interactions energy: -244.570 where: short stacking energy: -102.224 Base-Backbone interact. energy: -0.783 local terms energy: -107.057622 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -312.695923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.695923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.695923 (E_RNA) where: Base-Base interactions energy: -205.412 where: short stacking energy: -86.918 Base-Backbone interact. energy: -0.207 local terms energy: -107.077249 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -27.019 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: 425 Temperature: 1.250000 Total energy: -294.452468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.452468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.452468 (E_RNA) where: Base-Base interactions energy: -199.365 where: short stacking energy: -82.656 Base-Backbone interact. energy: 0.417 local terms energy: -95.505098 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -14.275 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -107.792918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.792918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792918 (E_RNA) where: Base-Base interactions energy: -36.781 where: short stacking energy: -32.730 Base-Backbone interact. energy: 1.228 local terms energy: -72.240755 where: bonds (distance) C4'-P energy: -8.560 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -10.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -109.086055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.086055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.086055 (E_RNA) where: Base-Base interactions energy: -39.027 where: short stacking energy: -30.882 Base-Backbone interact. energy: 0.026 local terms energy: -70.085603 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -391.583325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.583325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.583325 (E_RNA) where: Base-Base interactions energy: -266.435 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.173 local terms energy: -124.975574 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -37.746 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: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -387.352197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352197 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -121.204 Base-Backbone interact. energy: 1.148 local terms energy: -127.163451 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -375.637614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.637614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.637614 (E_RNA) where: Base-Base interactions energy: -246.153 where: short stacking energy: -110.858 Base-Backbone interact. energy: -0.310 local terms energy: -129.174250 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -34.395 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -372.978218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.978218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.978218 (E_RNA) where: Base-Base interactions energy: -248.651 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.254 local terms energy: -124.073191 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -368.011819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.011819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.011819 (E_RNA) where: Base-Base interactions energy: -247.279 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.046 local terms energy: -120.686502 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -350.276952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.276952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.276952 (E_RNA) where: Base-Base interactions energy: -232.352 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.144 local terms energy: -117.781347 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -294.469439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.469439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.469439 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -77.031 Base-Backbone interact. energy: 0.235 local terms energy: -91.150673 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -21.065 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: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -280.447745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.447745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.447745 (E_RNA) where: Base-Base interactions energy: -182.780 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.094 local terms energy: -97.573268 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -23.481 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -112.090025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.090025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.090025 (E_RNA) where: Base-Base interactions energy: -33.800 where: short stacking energy: -32.512 Base-Backbone interact. energy: -2.190 local terms energy: -76.100183 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -107.977724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.977724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.977724 (E_RNA) where: Base-Base interactions energy: -44.312 where: short stacking energy: -40.250 Base-Backbone interact. energy: -0.559 local terms energy: -63.106717 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -390.486142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.486142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.486142 (E_RNA) where: Base-Base interactions energy: -265.747 where: short stacking energy: -113.913 Base-Backbone interact. energy: -0.577 local terms energy: -124.161782 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -19.986 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: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -386.188756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.188756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.188756 (E_RNA) where: Base-Base interactions energy: -269.078 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.011 local terms energy: -117.099713 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -35.919 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: 427 Temperature: 1.000000 Total energy: -379.426198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.426198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.426198 (E_RNA) where: Base-Base interactions energy: -261.588 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.290 local terms energy: -117.547920 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -383.415774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415774 (E_RNA) where: Base-Base interactions energy: -259.671 where: short stacking energy: -126.647 Base-Backbone interact. energy: -0.508 local terms energy: -123.237600 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -361.929517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.929517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.929517 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -112.607 Base-Backbone interact. energy: -0.001 local terms energy: -111.746702 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -362.206463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.206463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.206463 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -116.728 Base-Backbone interact. energy: -0.003 local terms energy: -106.360531 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -317.080768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.080768 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -93.900 Base-Backbone interact. energy: -0.096 local terms energy: -103.712909 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -28.220 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -305.505777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.505777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.505777 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.751 local terms energy: -96.816380 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -120.446305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.446305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.446305 (E_RNA) where: Base-Base interactions energy: -44.307 where: short stacking energy: -44.280 Base-Backbone interact. energy: -0.224 local terms energy: -75.915271 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -104.322454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.322454 (E_RNA) where: Base-Base interactions energy: -38.739 where: short stacking energy: -38.739 Base-Backbone interact. energy: 2.210 local terms energy: -67.793623 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: 4.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -392.666673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.666673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.666673 (E_RNA) where: Base-Base interactions energy: -259.332 where: short stacking energy: -112.613 Base-Backbone interact. energy: -0.294 local terms energy: -133.040944 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.119 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: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -382.222650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.222650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.222650 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.953 local terms energy: -118.059364 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -381.920893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920893 (E_RNA) where: Base-Base interactions energy: -264.252 where: short stacking energy: -119.854 Base-Backbone interact. energy: -1.284 local terms energy: -116.384465 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -363.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.418618 (E_RNA) where: Base-Base interactions energy: -244.553 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.633 local terms energy: -118.233074 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -370.774995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774995 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.049 local terms energy: -121.541103 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -33.905 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -334.397666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.397666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.397666 (E_RNA) where: Base-Base interactions energy: -231.780 where: short stacking energy: -97.501 Base-Backbone interact. energy: -0.397 local terms energy: -102.221451 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -302.171860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.171860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.171860 (E_RNA) where: Base-Base interactions energy: -204.875 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.318 local terms energy: -96.978669 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -298.980462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.980462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.980462 (E_RNA) where: Base-Base interactions energy: -206.851 where: short stacking energy: -88.176 Base-Backbone interact. energy: -1.629 local terms energy: -90.500144 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -120.345913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.345913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.345913 (E_RNA) where: Base-Base interactions energy: -46.070 where: short stacking energy: -33.628 Base-Backbone interact. energy: -0.737 local terms energy: -73.539101 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -107.827528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.827528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.827528 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -34.882 Base-Backbone interact. energy: 0.044 local terms energy: -72.356450 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -392.845321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.845321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845321 (E_RNA) where: Base-Base interactions energy: -261.976 where: short stacking energy: -118.209 Base-Backbone interact. energy: -0.003 local terms energy: -130.866519 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.806 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -389.925947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.925947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.925947 (E_RNA) where: Base-Base interactions energy: -270.997 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.476 local terms energy: -118.452677 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -388.950793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.950793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.950793 (E_RNA) where: Base-Base interactions energy: -264.956 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.345 local terms energy: -123.649300 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -37.373 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -368.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.809140 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.209 local terms energy: -116.206968 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -374.460791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.460791 (E_RNA) where: Base-Base interactions energy: -249.817 where: short stacking energy: -117.145 Base-Backbone interact. energy: -0.085 local terms energy: -124.558263 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -354.631099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.631099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.631099 (E_RNA) where: Base-Base interactions energy: -237.293 where: short stacking energy: -105.670 Base-Backbone interact. energy: -0.007 local terms energy: -117.330859 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -308.889658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.889658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.889658 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.074 local terms energy: -102.525010 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -27.115 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -274.926343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.926343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.926343 (E_RNA) where: Base-Base interactions energy: -171.100 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.532 local terms energy: -103.294704 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -129.415538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.415538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.415538 (E_RNA) where: Base-Base interactions energy: -51.627 where: short stacking energy: -36.584 Base-Backbone interact. energy: 0.338 local terms energy: -78.126778 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -110.418260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.418260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.418260 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -31.482 Base-Backbone interact. energy: 0.054 local terms energy: -77.032816 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -393.685411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.685411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.685411 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -127.409 Base-Backbone interact. energy: -1.182 local terms energy: -126.725992 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -389.436777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.436777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.436777 (E_RNA) where: Base-Base interactions energy: -268.931 where: short stacking energy: -120.633 Base-Backbone interact. energy: -0.002 local terms energy: -120.503358 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -368.715151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715151 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -108.949 Base-Backbone interact. energy: 2.619 local terms energy: -112.683436 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -373.623662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.623662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.623662 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.243 local terms energy: -125.202630 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -367.023120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.023120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.023120 (E_RNA) where: Base-Base interactions energy: -255.031 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.193 local terms energy: -111.798468 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -305.766828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.766828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.766828 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -88.815 Base-Backbone interact. energy: 0.885 local terms energy: -103.013552 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -25.039 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: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -304.387594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.387594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.387594 (E_RNA) where: Base-Base interactions energy: -204.790 where: short stacking energy: -86.720 Base-Backbone interact. energy: 0.419 local terms energy: -100.016754 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -230.592280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.592280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.592280 (E_RNA) where: Base-Base interactions energy: -143.330 where: short stacking energy: -46.002 Base-Backbone interact. energy: -0.483 local terms energy: -86.778668 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -119.644838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.644838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.644838 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -30.641 Base-Backbone interact. energy: -0.220 local terms energy: -77.642080 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -102.639259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.639259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.639259 (E_RNA) where: Base-Base interactions energy: -36.809 where: short stacking energy: -36.487 Base-Backbone interact. energy: -1.289 local terms energy: -64.541926 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -387.377694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.377694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.377694 (E_RNA) where: Base-Base interactions energy: -262.979 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.139 local terms energy: -124.259419 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -381.646977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.646977 (E_RNA) where: Base-Base interactions energy: -257.120 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.620 local terms energy: -123.906789 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.857 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: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -373.446064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.446064 (E_RNA) where: Base-Base interactions energy: -252.353 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.029 local terms energy: -121.063730 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -361.270249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.270249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.270249 (E_RNA) where: Base-Base interactions energy: -251.002 where: short stacking energy: -110.435 Base-Backbone interact. energy: -0.432 local terms energy: -109.836187 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -354.667716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.667716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.667716 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.105 local terms energy: -115.608482 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -28.918 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -321.203968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.203968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.203968 (E_RNA) where: Base-Base interactions energy: -209.056 where: short stacking energy: -91.614 Base-Backbone interact. energy: -0.824 local terms energy: -111.323908 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -310.706288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.706288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.706288 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -80.845 Base-Backbone interact. energy: -0.089 local terms energy: -101.027592 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -13.038 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: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -248.345059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.345059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.345059 (E_RNA) where: Base-Base interactions energy: -153.949 where: short stacking energy: -68.334 Base-Backbone interact. energy: 0.510 local terms energy: -94.905689 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -16.831 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -114.179183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.179183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.179183 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.229 local terms energy: -71.360633 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -3.136 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -108.276739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.276739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.276739 (E_RNA) where: Base-Base interactions energy: -33.859 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.167 local terms energy: -74.250292 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.258470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.258470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.258470 (E_RNA) where: Base-Base interactions energy: -267.259 where: short stacking energy: -117.900 Base-Backbone interact. energy: -0.089 local terms energy: -124.909702 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -382.851335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.851335 (E_RNA) where: Base-Base interactions energy: -260.115 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.349 local terms energy: -122.387415 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -30.699 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -367.845442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.845442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.845442 (E_RNA) where: Base-Base interactions energy: -243.345 where: short stacking energy: -111.496 Base-Backbone interact. energy: -0.096 local terms energy: -124.404306 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -380.487904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.487904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.487904 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -115.150 Base-Backbone interact. energy: -0.298 local terms energy: -117.335480 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -316.875825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.875825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.875825 (E_RNA) where: Base-Base interactions energy: -209.693 where: short stacking energy: -93.906 Base-Backbone interact. energy: 1.163 local terms energy: -108.345566 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -28.656 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -365.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.267523 (E_RNA) where: Base-Base interactions energy: -250.859 where: short stacking energy: -117.685 Base-Backbone interact. energy: -0.634 local terms energy: -113.774103 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -312.598574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.598574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.598574 (E_RNA) where: Base-Base interactions energy: -215.007 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.033 local terms energy: -97.559295 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -244.856581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.856581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.856581 (E_RNA) where: Base-Base interactions energy: -161.410 where: short stacking energy: -74.130 Base-Backbone interact. energy: -0.086 local terms energy: -83.360387 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -140.024866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024866 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -41.136 Base-Backbone interact. energy: 4.367 local terms energy: -85.179395 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -109.412597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.412597 (E_RNA) where: Base-Base interactions energy: -35.176 where: short stacking energy: -25.370 Base-Backbone interact. energy: 0.302 local terms energy: -74.538593 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -390.261246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261246 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -115.304 Base-Backbone interact. energy: -0.132 local terms energy: -122.951482 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -379.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.289049 (E_RNA) where: Base-Base interactions energy: -255.130 where: short stacking energy: -119.384 Base-Backbone interact. energy: -0.000 local terms energy: -124.158878 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -385.697132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.697132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697132 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.032 local terms energy: -122.832360 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -36.118 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -375.191029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.191029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191029 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.040 local terms energy: -119.680075 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -336.930450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.930450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.930450 (E_RNA) where: Base-Base interactions energy: -219.405 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.024 local terms energy: -117.501505 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -356.996796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.996796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.996796 (E_RNA) where: Base-Base interactions energy: -239.337 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.283 local terms energy: -117.376775 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -303.339764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.339764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.339764 (E_RNA) where: Base-Base interactions energy: -202.291 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.225 local terms energy: -100.823088 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -24.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -236.066042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.066042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.066042 (E_RNA) where: Base-Base interactions energy: -153.682 where: short stacking energy: -63.145 Base-Backbone interact. energy: -0.364 local terms energy: -82.020199 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -123.397011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.397011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.397011 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.335 local terms energy: -79.649348 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -97.495367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.495367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.495367 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -36.191 Base-Backbone interact. energy: 1.946 local terms energy: -59.827696 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -4.094 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -397.012725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.012725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.012725 (E_RNA) where: Base-Base interactions energy: -270.420 where: short stacking energy: -128.194 Base-Backbone interact. energy: -0.014 local terms energy: -126.578681 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -39.476 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -379.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.791709 (E_RNA) where: Base-Base interactions energy: -258.773 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.001 local terms energy: -121.017805 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -378.866278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.866278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.866278 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -108.827 Base-Backbone interact. energy: -0.169 local terms energy: -120.656480 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -36.338 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -364.001395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.001395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.001395 (E_RNA) where: Base-Base interactions energy: -255.075 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.078 local terms energy: -108.848991 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -344.817956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.817956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.817956 (E_RNA) where: Base-Base interactions energy: -230.447 where: short stacking energy: -104.823 Base-Backbone interact. energy: -0.221 local terms energy: -114.150091 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -338.206571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.206571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.206571 (E_RNA) where: Base-Base interactions energy: -216.284 where: short stacking energy: -101.790 Base-Backbone interact. energy: -0.138 local terms energy: -121.784516 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -295.779976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.779976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.779976 (E_RNA) where: Base-Base interactions energy: -195.497 where: short stacking energy: -85.686 Base-Backbone interact. energy: -0.152 local terms energy: -100.130165 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -208.632895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.632895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.632895 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -55.711 Base-Backbone interact. energy: 1.465 local terms energy: -83.052710 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -11.140 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -119.645623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.645623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.645623 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -46.620 Base-Backbone interact. energy: 0.229 local terms energy: -71.448962 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -114.584606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.584606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.584606 (E_RNA) where: Base-Base interactions energy: -46.435 where: short stacking energy: -24.497 Base-Backbone interact. energy: 0.300 local terms energy: -68.450513 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: 5.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -396.254547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.254547 (E_RNA) where: Base-Base interactions energy: -268.723 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.073 local terms energy: -127.459182 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -36.191 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -384.086649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.086649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.086649 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -122.476 Base-Backbone interact. energy: 0.148 local terms energy: -123.676765 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.042 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: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -380.787551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.787551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.787551 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -120.421 Base-Backbone interact. energy: 0.784 local terms energy: -126.425114 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -367.757862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.757862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.757862 (E_RNA) where: Base-Base interactions energy: -246.661 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.118 local terms energy: -120.979064 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -358.163855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.163855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.163855 (E_RNA) where: Base-Base interactions energy: -246.292 where: short stacking energy: -109.185 Base-Backbone interact. energy: -0.979 local terms energy: -110.893446 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -34.872 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -304.069764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.069764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.069764 (E_RNA) where: Base-Base interactions energy: -205.044 where: short stacking energy: -93.437 Base-Backbone interact. energy: -0.023 local terms energy: -99.002714 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -301.932448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.932448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.932448 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -89.835 Base-Backbone interact. energy: -0.225 local terms energy: -91.540731 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -22.522 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -196.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.069217 (E_RNA) where: Base-Base interactions energy: -113.065 where: short stacking energy: -54.183 Base-Backbone interact. energy: -0.364 local terms energy: -82.640463 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -13.453 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -108.608174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.608174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.608174 (E_RNA) where: Base-Base interactions energy: -34.240 where: short stacking energy: -27.318 Base-Backbone interact. energy: 0.120 local terms energy: -74.488859 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -15.311 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -122.006307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.006307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.006307 (E_RNA) where: Base-Base interactions energy: -49.598 where: short stacking energy: -38.685 Base-Backbone interact. energy: -0.438 local terms energy: -71.970230 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -393.496626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.496626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.496626 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -124.144 Base-Backbone interact. energy: -0.021 local terms energy: -131.793160 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -37.999 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: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -378.307964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.307964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.307964 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -112.976 Base-Backbone interact. energy: -0.075 local terms energy: -128.359845 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -374.838674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.838674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.838674 (E_RNA) where: Base-Base interactions energy: -256.665 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.765 local terms energy: -117.408339 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -375.490640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.490640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490640 (E_RNA) where: Base-Base interactions energy: -256.727 where: short stacking energy: -109.694 Base-Backbone interact. energy: -0.125 local terms energy: -118.637963 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -375.293442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293442 (E_RNA) where: Base-Base interactions energy: -250.581 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.298 local terms energy: -124.414775 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -38.303 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: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -320.239608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.239608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239608 (E_RNA) where: Base-Base interactions energy: -212.009 where: short stacking energy: -100.912 Base-Backbone interact. energy: -0.029 local terms energy: -108.201521 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -30.910 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -287.046982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.046982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.046982 (E_RNA) where: Base-Base interactions energy: -178.894 where: short stacking energy: -77.420 Base-Backbone interact. energy: -0.258 local terms energy: -107.894406 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -204.144434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.144434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.144434 (E_RNA) where: Base-Base interactions energy: -110.800 where: short stacking energy: -57.859 Base-Backbone interact. energy: -0.709 local terms energy: -92.635467 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -109.907350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.907350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.907350 (E_RNA) where: Base-Base interactions energy: -49.624 where: short stacking energy: -34.996 Base-Backbone interact. energy: 1.721 local terms energy: -62.004222 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: 5.402 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -103.428468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.428468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.428468 (E_RNA) where: Base-Base interactions energy: -33.635 where: short stacking energy: -29.102 Base-Backbone interact. energy: -0.387 local terms energy: -69.406508 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -14.055 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: 1, replica: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -391.331179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.331179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.331179 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.623 local terms energy: -131.691497 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -19.850 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.683438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.683438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.683438 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.621 local terms energy: -122.531135 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -386.323949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.323949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.323949 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -122.810 Base-Backbone interact. energy: -0.003 local terms energy: -119.636922 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.983 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -367.461273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.461273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461273 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.044 local terms energy: -120.024774 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -35.026 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -360.061134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.061134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.061134 (E_RNA) where: Base-Base interactions energy: -239.281 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.149 local terms energy: -120.630348 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -34.582 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -329.575671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.575671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.575671 (E_RNA) where: Base-Base interactions energy: -223.180 where: short stacking energy: -91.194 Base-Backbone interact. energy: -0.054 local terms energy: -106.342215 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -30.389 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -306.997316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.997316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.997316 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.207 local terms energy: -109.692336 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -188.856169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.856169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.856169 (E_RNA) where: Base-Base interactions energy: -110.433 where: short stacking energy: -47.213 Base-Backbone interact. energy: 1.266 local terms energy: -79.689355 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -10.918 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -101.470837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.470837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.470837 (E_RNA) where: Base-Base interactions energy: -33.849 where: short stacking energy: -26.088 Base-Backbone interact. energy: -0.954 local terms energy: -66.667878 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -106.946809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.946809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.946809 (E_RNA) where: Base-Base interactions energy: -35.585 where: short stacking energy: -23.867 Base-Backbone interact. energy: 0.173 local terms energy: -71.535544 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -383.605365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.605365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.605365 (E_RNA) where: Base-Base interactions energy: -257.894 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.111 local terms energy: -125.600322 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -380.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.078353 (E_RNA) where: Base-Base interactions energy: -256.808 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.325 local terms energy: -122.945839 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -379.923639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.923639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.923639 (E_RNA) where: Base-Base interactions energy: -260.961 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.788 local terms energy: -118.174861 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -367.913133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.913133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.913133 (E_RNA) where: Base-Base interactions energy: -247.642 where: short stacking energy: -115.224 Base-Backbone interact. energy: -0.690 local terms energy: -119.581076 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.831 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -364.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.440025 (E_RNA) where: Base-Base interactions energy: -247.311 where: short stacking energy: -113.312 Base-Backbone interact. energy: 0.059 local terms energy: -117.188925 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -346.638881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.638881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.638881 (E_RNA) where: Base-Base interactions energy: -233.655 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.013 local terms energy: -112.970409 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -311.607230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.607230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.607230 (E_RNA) where: Base-Base interactions energy: -202.051 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.082 local terms energy: -109.474204 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -172.288313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.288313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.288313 (E_RNA) where: Base-Base interactions energy: -103.405 where: short stacking energy: -39.535 Base-Backbone interact. energy: 1.240 local terms energy: -70.123104 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.474 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: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -115.953795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.953795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.953795 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -36.166 Base-Backbone interact. energy: -0.797 local terms energy: -76.958382 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -11.868 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -104.153849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.153849 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -39.211 Base-Backbone interact. energy: 1.269 local terms energy: -67.704576 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -387.740829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.740829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.740829 (E_RNA) where: Base-Base interactions energy: -262.780 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.824 local terms energy: -124.136712 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -32.315 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: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -380.981933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.981933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.981933 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.041 local terms energy: -117.628926 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -380.459964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.459964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.459964 (E_RNA) where: Base-Base interactions energy: -261.962 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.227 local terms energy: -118.270972 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -32.278 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -370.212831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.212831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.212831 (E_RNA) where: Base-Base interactions energy: -255.229 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.947 local terms energy: -114.036414 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -355.485459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.485459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.485459 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -110.232 Base-Backbone interact. energy: 2.561 local terms energy: -112.748753 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -16.128 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: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -364.124582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.124582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.124582 (E_RNA) where: Base-Base interactions energy: -248.383 where: short stacking energy: -112.471 Base-Backbone interact. energy: -0.009 local terms energy: -115.732354 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.529 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -313.891068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.891068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.891068 (E_RNA) where: Base-Base interactions energy: -209.020 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.401 local terms energy: -104.470460 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -180.738216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.738216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.738216 (E_RNA) where: Base-Base interactions energy: -96.103 where: short stacking energy: -55.403 Base-Backbone interact. energy: 0.458 local terms energy: -85.092393 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -110.379152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.379152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.379152 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -46.407 Base-Backbone interact. energy: 0.210 local terms energy: -64.181479 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -104.850950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.850950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850950 (E_RNA) where: Base-Base interactions energy: -43.114 where: short stacking energy: -28.717 Base-Backbone interact. energy: 1.004 local terms energy: -62.741492 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: 2.861 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -394.457928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.457928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.457928 (E_RNA) where: Base-Base interactions energy: -264.973 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.002 local terms energy: -129.483184 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.884 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: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -390.255714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255714 (E_RNA) where: Base-Base interactions energy: -258.360 where: short stacking energy: -118.494 Base-Backbone interact. energy: -0.440 local terms energy: -131.456173 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -371.041618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.041618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.041618 (E_RNA) where: Base-Base interactions energy: -255.468 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.052 local terms energy: -115.521989 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -374.486077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.486077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.486077 (E_RNA) where: Base-Base interactions energy: -252.096 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.091 local terms energy: -122.299473 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -361.194856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.194856 (E_RNA) where: Base-Base interactions energy: -247.580 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.293 local terms energy: -113.322527 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -350.993379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.993379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993379 (E_RNA) where: Base-Base interactions energy: -236.487 where: short stacking energy: -101.715 Base-Backbone interact. energy: -0.043 local terms energy: -114.463104 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -287.573955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.573955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.573955 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -76.218 Base-Backbone interact. energy: -0.009 local terms energy: -90.339135 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -216.666923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666923 (E_RNA) where: Base-Base interactions energy: -129.193 where: short stacking energy: -55.853 Base-Backbone interact. energy: -0.192 local terms energy: -87.281923 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -118.545731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545731 (E_RNA) where: Base-Base interactions energy: -44.930 where: short stacking energy: -34.097 Base-Backbone interact. energy: -0.452 local terms energy: -73.163120 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -105.921307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.921307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.921307 (E_RNA) where: Base-Base interactions energy: -39.385 where: short stacking energy: -31.725 Base-Backbone interact. energy: -0.764 local terms energy: -65.773015 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: 1.334 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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -389.129176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.129176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.129176 (E_RNA) where: Base-Base interactions energy: -263.775 where: short stacking energy: -124.097 Base-Backbone interact. energy: -0.415 local terms energy: -124.938472 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -375.886967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886967 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.005 local terms energy: -113.981375 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -384.082215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082215 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.190 local terms energy: -124.414209 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -381.040794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.040794 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -111.867 Base-Backbone interact. energy: -0.223 local terms energy: -124.605938 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -351.655684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.655684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.655684 (E_RNA) where: Base-Base interactions energy: -233.637 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.627 local terms energy: -117.391781 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -353.693607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.693607 (E_RNA) where: Base-Base interactions energy: -238.087 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.001 local terms energy: -115.605787 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -306.434381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.434381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.434381 (E_RNA) where: Base-Base interactions energy: -207.364 where: short stacking energy: -87.712 Base-Backbone interact. energy: 0.367 local terms energy: -99.437448 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -230.183175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.183175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.183175 (E_RNA) where: Base-Base interactions energy: -154.751 where: short stacking energy: -64.409 Base-Backbone interact. energy: -0.355 local terms energy: -75.077331 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -11.379 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: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -121.634585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.634585 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -38.650 Base-Backbone interact. energy: -0.607 local terms energy: -81.603782 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -111.436693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.436693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.436693 (E_RNA) where: Base-Base interactions energy: -35.881 where: short stacking energy: -35.298 Base-Backbone interact. energy: -0.399 local terms energy: -75.156788 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -390.046246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.046246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046246 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -122.202 Base-Backbone interact. energy: -0.594 local terms energy: -123.932438 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -377.225068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.225068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.225068 (E_RNA) where: Base-Base interactions energy: -250.187 where: short stacking energy: -114.460 Base-Backbone interact. energy: -1.025 local terms energy: -126.012861 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -34.421 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -385.208865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.208865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.208865 (E_RNA) where: Base-Base interactions energy: -264.348 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.001 local terms energy: -120.859740 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -373.288129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.288129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.288129 (E_RNA) where: Base-Base interactions energy: -246.184 where: short stacking energy: -114.089 Base-Backbone interact. energy: -0.041 local terms energy: -127.063040 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -38.224 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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -358.596427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.596427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.596427 (E_RNA) where: Base-Base interactions energy: -256.083 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.001 local terms energy: -102.512450 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -11.501 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -354.949214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.949214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.949214 (E_RNA) where: Base-Base interactions energy: -246.471 where: short stacking energy: -115.227 Base-Backbone interact. energy: 0.097 local terms energy: -108.575124 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -12.085 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: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -298.844272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.844272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.844272 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -92.958 Base-Backbone interact. energy: 0.470 local terms energy: -104.846613 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -23.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -237.436898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.436898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436898 (E_RNA) where: Base-Base interactions energy: -153.426 where: short stacking energy: -68.069 Base-Backbone interact. energy: 0.298 local terms energy: -84.309009 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -14.731 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: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -122.479176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.479176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.479176 (E_RNA) where: Base-Base interactions energy: -49.847 where: short stacking energy: -41.029 Base-Backbone interact. energy: 0.307 local terms energy: -72.938825 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -120.532804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.532804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.532804 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -28.937 Base-Backbone interact. energy: -1.475 local terms energy: -63.383740 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: 10.398 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: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -402.069744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.069744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.069744 (E_RNA) where: Base-Base interactions energy: -274.149 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.027 local terms energy: -127.893705 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -382.057354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.057354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057354 (E_RNA) where: Base-Base interactions energy: -257.294 where: short stacking energy: -116.506 Base-Backbone interact. energy: -0.016 local terms energy: -124.747063 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -366.850411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.850411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.850411 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.314 local terms energy: -121.638414 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -34.272 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: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -362.199134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.199134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.199134 (E_RNA) where: Base-Base interactions energy: -251.991 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.020 local terms energy: -110.188562 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -368.304177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.304177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.304177 (E_RNA) where: Base-Base interactions energy: -252.541 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.018 local terms energy: -115.744352 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.987 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -361.052321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.052321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.052321 (E_RNA) where: Base-Base interactions energy: -246.354 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.469 local terms energy: -114.229656 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -34.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -301.887081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.887081 (E_RNA) where: Base-Base interactions energy: -196.741 where: short stacking energy: -87.622 Base-Backbone interact. energy: -0.007 local terms energy: -105.139312 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.965 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -200.496985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.496985 (E_RNA) where: Base-Base interactions energy: -119.562 where: short stacking energy: -58.969 Base-Backbone interact. energy: -0.226 local terms energy: -80.708640 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -8.346 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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -117.986464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986464 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.172 local terms energy: -67.890658 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -113.292634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.292634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.292634 (E_RNA) where: Base-Base interactions energy: -36.869 where: short stacking energy: -16.331 Base-Backbone interact. energy: -0.523 local terms energy: -75.900369 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.357942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.357942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.357942 (E_RNA) where: Base-Base interactions energy: -261.757 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.004 local terms energy: -127.596102 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -372.862110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.862110 (E_RNA) where: Base-Base interactions energy: -252.618 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.051 local terms energy: -120.193356 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -387.188997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.188997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188997 (E_RNA) where: Base-Base interactions energy: -273.232 where: short stacking energy: -121.904 Base-Backbone interact. energy: -0.006 local terms energy: -113.950982 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -357.818046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.818046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.818046 (E_RNA) where: Base-Base interactions energy: -246.250 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.031 local terms energy: -111.536790 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -371.054731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.054731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.054731 (E_RNA) where: Base-Base interactions energy: -252.540 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.675 local terms energy: -117.840000 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.160 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -358.101475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.101475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.101475 (E_RNA) where: Base-Base interactions energy: -244.478 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.021 local terms energy: -113.602668 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -303.992185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.992185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.992185 (E_RNA) where: Base-Base interactions energy: -204.414 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.589 local terms energy: -98.988425 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -217.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707324 (E_RNA) where: Base-Base interactions energy: -135.346 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.081 local terms energy: -82.279585 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -11.018 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -109.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563737 (E_RNA) where: Base-Base interactions energy: -43.427 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.393 local terms energy: -65.744600 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -9.363 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -8.413 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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -111.615995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.615995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.615995 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -26.289 Base-Backbone interact. energy: -0.130 local terms energy: -75.546306 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -385.896003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.896003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.896003 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -124.270 Base-Backbone interact. energy: -1.217 local terms energy: -124.758293 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -20.835 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: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -383.417091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.417091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.417091 (E_RNA) where: Base-Base interactions energy: -261.043 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.244 local terms energy: -122.129767 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.565 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: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -389.324297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.324297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.324297 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.002 local terms energy: -122.969674 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -357.359197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.359197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.359197 (E_RNA) where: Base-Base interactions energy: -243.415 where: short stacking energy: -108.520 Base-Backbone interact. energy: 0.007 local terms energy: -113.950903 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -10.679 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -362.821977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.821977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.821977 (E_RNA) where: Base-Base interactions energy: -247.779 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.010 local terms energy: -115.032978 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -356.616009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.616009 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -113.909 Base-Backbone interact. energy: 0.500 local terms energy: -110.641892 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -303.374703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.374703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.374703 (E_RNA) where: Base-Base interactions energy: -198.533 where: short stacking energy: -87.062 Base-Backbone interact. energy: -1.096 local terms energy: -103.745856 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -252.166822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.166822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.166822 (E_RNA) where: Base-Base interactions energy: -165.641 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.755 local terms energy: -85.771123 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -111.305323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.305323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.305323 (E_RNA) where: Base-Base interactions energy: -34.049 where: short stacking energy: -25.045 Base-Backbone interact. energy: 2.966 local terms energy: -80.222213 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -109.027525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.027525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.027525 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.102 local terms energy: -70.438364 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -387.979589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.979589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.979589 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -121.433 Base-Backbone interact. energy: -1.303 local terms energy: -115.403562 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -17.787 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: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -390.071087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.071087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.071087 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -125.617 Base-Backbone interact. energy: -0.217 local terms energy: -125.367747 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -386.443589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.443589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.443589 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.007 local terms energy: -129.925624 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -373.231323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.231323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.231323 (E_RNA) where: Base-Base interactions energy: -254.549 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.134 local terms energy: -118.547741 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -365.312599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.312599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.312599 (E_RNA) where: Base-Base interactions energy: -249.649 where: short stacking energy: -116.838 Base-Backbone interact. energy: -0.010 local terms energy: -115.653724 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -344.922777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922777 (E_RNA) where: Base-Base interactions energy: -242.141 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.008 local terms energy: -102.773531 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -16.342 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -316.088923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.088923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.088923 (E_RNA) where: Base-Base interactions energy: -222.475 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.256 local terms energy: -93.357853 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.084 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: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -250.244537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.244537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.244537 (E_RNA) where: Base-Base interactions energy: -173.261 where: short stacking energy: -75.966 Base-Backbone interact. energy: -0.308 local terms energy: -76.675940 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -126.711552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.711552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.711552 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -35.721 Base-Backbone interact. energy: -0.283 local terms energy: -80.790275 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -110.528117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.528117 (E_RNA) where: Base-Base interactions energy: -47.192 where: short stacking energy: -44.578 Base-Backbone interact. energy: -0.371 local terms energy: -62.964712 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -5.743 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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -397.702312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.702312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.702312 (E_RNA) where: Base-Base interactions energy: -267.945 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.429 local terms energy: -129.328614 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -392.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611641 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -120.620 Base-Backbone interact. energy: 0.074 local terms energy: -122.743882 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -379.062785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.062785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.062785 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.003 local terms energy: -117.647310 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -36.018 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: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -363.762523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.762523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.762523 (E_RNA) where: Base-Base interactions energy: -240.864 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.551 local terms energy: -122.347038 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -19.749 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -345.578825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.578825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.578825 (E_RNA) where: Base-Base interactions energy: -238.855 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.010 local terms energy: -106.713720 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -325.048859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.048859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.048859 (E_RNA) where: Base-Base interactions energy: -219.022 where: short stacking energy: -99.651 Base-Backbone interact. energy: -0.008 local terms energy: -106.018519 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -29.155 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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -343.229174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.229174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.229174 (E_RNA) where: Base-Base interactions energy: -231.443 where: short stacking energy: -101.966 Base-Backbone interact. energy: -0.076 local terms energy: -111.709890 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -226.877282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.877282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.877282 (E_RNA) where: Base-Base interactions energy: -141.231 where: short stacking energy: -70.537 Base-Backbone interact. energy: -0.789 local terms energy: -84.857257 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -16.592 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -129.203458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.203458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.203458 (E_RNA) where: Base-Base interactions energy: -45.729 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.644 local terms energy: -82.829852 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -104.837740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.837740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.837740 (E_RNA) where: Base-Base interactions energy: -38.552 where: short stacking energy: -33.903 Base-Backbone interact. energy: -0.349 local terms energy: -65.936912 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: 2.645 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -392.419291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.419291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.419291 (E_RNA) where: Base-Base interactions energy: -266.447 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.360 local terms energy: -125.612169 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.433 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -379.911333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911333 (E_RNA) where: Base-Base interactions energy: -254.216 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.770 local terms energy: -124.925150 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -37.230 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: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -374.627747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.627747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.627747 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -115.930 Base-Backbone interact. energy: 0.002 local terms energy: -118.484294 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -373.674152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.674152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.674152 (E_RNA) where: Base-Base interactions energy: -255.788 where: short stacking energy: -111.592 Base-Backbone interact. energy: -0.008 local terms energy: -117.878041 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.739 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -348.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.611368 (E_RNA) where: Base-Base interactions energy: -236.427 where: short stacking energy: -97.256 Base-Backbone interact. energy: -1.090 local terms energy: -111.094211 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -32.610 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -354.264484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.264484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.264484 (E_RNA) where: Base-Base interactions energy: -249.868 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.188 local terms energy: -104.208335 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -336.171620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.171620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.171620 (E_RNA) where: Base-Base interactions energy: -223.424 where: short stacking energy: -95.926 Base-Backbone interact. energy: -0.441 local terms energy: -112.306850 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -227.141238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.141238 (E_RNA) where: Base-Base interactions energy: -143.350 where: short stacking energy: -61.708 Base-Backbone interact. energy: -1.585 local terms energy: -82.205943 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -127.268973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.268973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.268973 (E_RNA) where: Base-Base interactions energy: -61.973 where: short stacking energy: -41.540 Base-Backbone interact. energy: 0.473 local terms energy: -65.768422 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -6.858 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: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -110.993091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.993091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.993091 (E_RNA) where: Base-Base interactions energy: -35.040 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.257 local terms energy: -75.695533 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -397.310398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.310398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.310398 (E_RNA) where: Base-Base interactions energy: -276.273 where: short stacking energy: -124.705 Base-Backbone interact. energy: -1.663 local terms energy: -119.374388 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.750 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: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -384.214316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.214316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.214316 (E_RNA) where: Base-Base interactions energy: -261.800 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.001 local terms energy: -122.413909 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -379.312907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312907 (E_RNA) where: Base-Base interactions energy: -256.284 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.243 local terms energy: -122.786358 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -17.955 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: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -366.941173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941173 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.032 local terms energy: -111.125211 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -32.685 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -359.675474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.675474 (E_RNA) where: Base-Base interactions energy: -246.379 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.000 local terms energy: -113.296485 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -348.477692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.477692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.477692 (E_RNA) where: Base-Base interactions energy: -235.373 where: short stacking energy: -105.708 Base-Backbone interact. energy: -0.027 local terms energy: -113.077669 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -304.016315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016315 (E_RNA) where: Base-Base interactions energy: -198.380 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.019 local terms energy: -105.617125 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -222.695285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.695285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.695285 (E_RNA) where: Base-Base interactions energy: -126.046 where: short stacking energy: -62.021 Base-Backbone interact. energy: -0.375 local terms energy: -96.274111 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -12.894 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -108.712116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.712116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712116 (E_RNA) where: Base-Base interactions energy: -50.708 where: short stacking energy: -33.822 Base-Backbone interact. energy: -0.308 local terms energy: -57.695636 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -106.763598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.763598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.763598 (E_RNA) where: Base-Base interactions energy: -39.788 where: short stacking energy: -34.177 Base-Backbone interact. energy: 0.411 local terms energy: -67.387492 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -388.318836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.318836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.318836 (E_RNA) where: Base-Base interactions energy: -261.634 where: short stacking energy: -120.330 Base-Backbone interact. energy: -0.766 local terms energy: -125.918963 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -389.403413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.403413 (E_RNA) where: Base-Base interactions energy: -268.013 where: short stacking energy: -123.638 Base-Backbone interact. energy: -0.089 local terms energy: -121.301400 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.521 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -373.710018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.710018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.710018 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -109.779 Base-Backbone interact. energy: -0.299 local terms energy: -115.910175 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -378.212430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.212430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.212430 (E_RNA) where: Base-Base interactions energy: -258.958 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.124 local terms energy: -119.130501 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -361.405818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.405818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.405818 (E_RNA) where: Base-Base interactions energy: -236.376 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.685 local terms energy: -124.344541 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -342.478985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.478985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.478985 (E_RNA) where: Base-Base interactions energy: -236.251 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.011 local terms energy: -106.217006 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -14.933 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: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -303.872373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.872373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.872373 (E_RNA) where: Base-Base interactions energy: -200.570 where: short stacking energy: -92.669 Base-Backbone interact. energy: 0.515 local terms energy: -103.817203 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -23.324 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: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -234.164029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.164029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.164029 (E_RNA) where: Base-Base interactions energy: -145.345 where: short stacking energy: -68.404 Base-Backbone interact. energy: -0.104 local terms energy: -88.714759 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -112.649512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.649512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.649512 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.502 local terms energy: -72.299269 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -109.200213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.200213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.200213 (E_RNA) where: Base-Base interactions energy: -44.675 where: short stacking energy: -33.309 Base-Backbone interact. energy: -0.734 local terms energy: -63.790652 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -381.249731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.249731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.249731 (E_RNA) where: Base-Base interactions energy: -259.461 where: short stacking energy: -110.251 Base-Backbone interact. energy: -0.558 local terms energy: -121.230779 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -22.442 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -381.574451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.574451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.574451 (E_RNA) where: Base-Base interactions energy: -259.670 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.456 local terms energy: -121.448355 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -382.070293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.070293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.070293 (E_RNA) where: Base-Base interactions energy: -259.272 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.326 local terms energy: -122.472287 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -373.242222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.242222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.242222 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -116.334 Base-Backbone interact. energy: -0.745 local terms energy: -128.891241 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.521 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: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -369.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.096062 (E_RNA) where: Base-Base interactions energy: -251.460 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.267 local terms energy: -117.369032 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -309.326118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.326118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.326118 (E_RNA) where: Base-Base interactions energy: -206.589 where: short stacking energy: -93.627 Base-Backbone interact. energy: -0.144 local terms energy: -102.593034 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -350.143033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143033 (E_RNA) where: Base-Base interactions energy: -238.623 where: short stacking energy: -100.920 Base-Backbone interact. energy: -0.001 local terms energy: -111.518660 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -263.135018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.135018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.135018 (E_RNA) where: Base-Base interactions energy: -172.539 where: short stacking energy: -74.166 Base-Backbone interact. energy: -0.185 local terms energy: -90.411115 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -107.571194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.571194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.571194 (E_RNA) where: Base-Base interactions energy: -50.158 where: short stacking energy: -37.035 Base-Backbone interact. energy: -0.952 local terms energy: -56.461144 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -118.079679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.079679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.079679 (E_RNA) where: Base-Base interactions energy: -44.600 where: short stacking energy: -37.262 Base-Backbone interact. energy: -0.313 local terms energy: -73.167102 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -17.782 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -383.428602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.428602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.428602 (E_RNA) where: Base-Base interactions energy: -262.346 where: short stacking energy: -115.562 Base-Backbone interact. energy: -0.070 local terms energy: -121.012906 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.835 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: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -385.929394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.929394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.929394 (E_RNA) where: Base-Base interactions energy: -259.755 where: short stacking energy: -115.271 Base-Backbone interact. energy: -0.002 local terms energy: -126.172115 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -385.102703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.102703 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.106 local terms energy: -123.224318 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -37.795 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: 452 Temperature: 1.050000 Total energy: -375.640270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.640270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.640270 (E_RNA) where: Base-Base interactions energy: -258.397 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.140 local terms energy: -117.103252 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -359.675418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.675418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.675418 (E_RNA) where: Base-Base interactions energy: -252.362 where: short stacking energy: -109.339 Base-Backbone interact. energy: -0.515 local terms energy: -106.799152 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -296.005238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.005238 (E_RNA) where: Base-Base interactions energy: -205.143 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.871 local terms energy: -89.990864 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -7.529 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -27.288 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: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -337.807032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.807032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.807032 (E_RNA) where: Base-Base interactions energy: -235.505 where: short stacking energy: -101.358 Base-Backbone interact. energy: -0.145 local terms energy: -102.157397 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -275.336763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.336763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.336763 (E_RNA) where: Base-Base interactions energy: -168.466 where: short stacking energy: -82.823 Base-Backbone interact. energy: 1.583 local terms energy: -108.454264 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -17.195 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: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -118.703843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.703843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.703843 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.446 local terms energy: -71.003397 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -4.519 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: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -96.082587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.082587 (E_RNA) where: Base-Base interactions energy: -39.724 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.202 local terms energy: -56.156472 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: 2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -390.974753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.974753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.974753 (E_RNA) where: Base-Base interactions energy: -274.340 where: short stacking energy: -122.014 Base-Backbone interact. energy: -0.004 local terms energy: -116.630076 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -379.693416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693416 (E_RNA) where: Base-Base interactions energy: -261.328 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.053 local terms energy: -118.312194 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -16.020 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -369.001248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.001248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.001248 (E_RNA) where: Base-Base interactions energy: -246.957 where: short stacking energy: -114.461 Base-Backbone interact. energy: -0.282 local terms energy: -121.762617 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -368.860862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.860862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.860862 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.046 local terms energy: -119.563226 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -346.113193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.113193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.113193 (E_RNA) where: Base-Base interactions energy: -235.172 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.651 local terms energy: -110.290069 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -356.921411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.921411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.921411 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -106.091 Base-Backbone interact. energy: -0.159 local terms energy: -117.995399 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -14.621 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -302.635394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.635394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.635394 (E_RNA) where: Base-Base interactions energy: -201.564 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.165 local terms energy: -100.906232 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -22.192 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -227.084207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.084207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.084207 (E_RNA) where: Base-Base interactions energy: -134.036 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.366 local terms energy: -92.681926 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -114.307081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.307081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.307081 (E_RNA) where: Base-Base interactions energy: -42.995 where: short stacking energy: -31.672 Base-Backbone interact. energy: 0.219 local terms energy: -71.531217 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -1.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -106.590829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.590829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.590829 (E_RNA) where: Base-Base interactions energy: -34.066 where: short stacking energy: -29.680 Base-Backbone interact. energy: 2.097 local terms energy: -74.621231 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: 3.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -387.565203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.565203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.565203 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -121.044 Base-Backbone interact. energy: 0.236 local terms energy: -123.107385 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -378.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.679693 (E_RNA) where: Base-Base interactions energy: -258.097 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.323 local terms energy: -120.260311 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -368.679562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.679562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.679562 (E_RNA) where: Base-Base interactions energy: -253.347 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.299 local terms energy: -115.032925 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -367.658254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.658254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.658254 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.081 local terms energy: -108.095350 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -32.476 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -358.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.606097 (E_RNA) where: Base-Base interactions energy: -245.465 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.149 local terms energy: -112.991257 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -320.133363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.133363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.133363 (E_RNA) where: Base-Base interactions energy: -203.717 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.561 local terms energy: -115.855546 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -300.442237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.442237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.442237 (E_RNA) where: Base-Base interactions energy: -195.149 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.085 local terms energy: -105.207875 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -25.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -233.460614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.460614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.460614 (E_RNA) where: Base-Base interactions energy: -159.497 where: short stacking energy: -74.928 Base-Backbone interact. energy: 0.102 local terms energy: -74.065237 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -21.379 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: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -109.575729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.575729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.575729 (E_RNA) where: Base-Base interactions energy: -38.673 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.179 local terms energy: -70.724529 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -107.610271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.610271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.610271 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -34.079 Base-Backbone interact. energy: -0.638 local terms energy: -65.373502 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -396.663499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.663499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.663499 (E_RNA) where: Base-Base interactions energy: -272.984 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.002 local terms energy: -123.677255 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -374.988675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.988675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988675 (E_RNA) where: Base-Base interactions energy: -253.568 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.145 local terms energy: -121.275852 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.511 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -382.613762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.613762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.613762 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.000 local terms energy: -126.885189 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -371.609504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.609504 (E_RNA) where: Base-Base interactions energy: -249.959 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.015 local terms energy: -121.635550 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -358.320845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.320845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.320845 (E_RNA) where: Base-Base interactions energy: -248.271 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.299 local terms energy: -109.751280 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -303.550317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550317 (E_RNA) where: Base-Base interactions energy: -199.626 where: short stacking energy: -92.532 Base-Backbone interact. energy: -0.045 local terms energy: -103.879047 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -283.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.104395 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.148 local terms energy: -91.314494 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -18.866 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: 455 Temperature: 1.250000 Total energy: -242.169598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.169598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.169598 (E_RNA) where: Base-Base interactions energy: -154.626 where: short stacking energy: -59.344 Base-Backbone interact. energy: 1.673 local terms energy: -89.216771 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -115.049222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.049222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.049222 (E_RNA) where: Base-Base interactions energy: -53.442 where: short stacking energy: -42.183 Base-Backbone interact. energy: -0.010 local terms energy: -61.597325 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -114.547516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.547516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.547516 (E_RNA) where: Base-Base interactions energy: -49.110 where: short stacking energy: -28.727 Base-Backbone interact. energy: -0.613 local terms energy: -64.824703 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -6.916 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: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -393.855131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.855131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855131 (E_RNA) where: Base-Base interactions energy: -280.786 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.007 local terms energy: -113.062475 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -371.103245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.103245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.103245 (E_RNA) where: Base-Base interactions energy: -254.966 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.194 local terms energy: -115.943610 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -27.059 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: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -375.186437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.186437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.186437 (E_RNA) where: Base-Base interactions energy: -259.391 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.005 local terms energy: -115.790628 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -12.433 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -374.864397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.864397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.864397 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -112.801 Base-Backbone interact. energy: -0.002 local terms energy: -123.829538 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -32.740 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: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -362.382795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.382795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.382795 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -105.487 Base-Backbone interact. energy: -0.075 local terms energy: -120.119821 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -312.883158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.883158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.883158 (E_RNA) where: Base-Base interactions energy: -204.949 where: short stacking energy: -95.262 Base-Backbone interact. energy: 1.258 local terms energy: -109.192645 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -306.744701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.744701 (E_RNA) where: Base-Base interactions energy: -207.129 where: short stacking energy: -84.010 Base-Backbone interact. energy: 0.346 local terms energy: -99.962254 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -227.621388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.621388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.621388 (E_RNA) where: Base-Base interactions energy: -146.340 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.305 local terms energy: -80.976962 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -120.389953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.389953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.389953 (E_RNA) where: Base-Base interactions energy: -48.296 where: short stacking energy: -40.082 Base-Backbone interact. energy: 0.731 local terms energy: -72.824635 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -98.567056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.567056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.567056 (E_RNA) where: Base-Base interactions energy: -30.373 where: short stacking energy: -28.037 Base-Backbone interact. energy: 0.377 local terms energy: -68.570854 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -10.331 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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -390.726559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.726559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.726559 (E_RNA) where: Base-Base interactions energy: -259.218 where: short stacking energy: -118.283 Base-Backbone interact. energy: -0.043 local terms energy: -131.465392 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -383.782672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.782672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782672 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -112.689 Base-Backbone interact. energy: -0.164 local terms energy: -120.479170 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -377.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.765468 (E_RNA) where: Base-Base interactions energy: -265.282 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.193 local terms energy: -112.289876 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -18.767 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: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -365.991636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.991636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.991636 (E_RNA) where: Base-Base interactions energy: -243.621 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.001 local terms energy: -122.369819 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -33.554 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -357.674565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.674565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.674565 (E_RNA) where: Base-Base interactions energy: -240.070 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.008 local terms energy: -117.596973 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -15.605 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -330.070742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.070742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.070742 (E_RNA) where: Base-Base interactions energy: -217.413 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.242 local terms energy: -112.415704 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -305.056926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.056926 (E_RNA) where: Base-Base interactions energy: -202.509 where: short stacking energy: -79.714 Base-Backbone interact. energy: -0.181 local terms energy: -102.366384 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -24.325 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: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -232.447368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.447368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.447368 (E_RNA) where: Base-Base interactions energy: -145.264 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.262 local terms energy: -86.921934 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -116.844825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.844825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.844825 (E_RNA) where: Base-Base interactions energy: -52.429 where: short stacking energy: -52.429 Base-Backbone interact. energy: -0.317 local terms energy: -64.099239 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -121.531550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.531550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.531550 (E_RNA) where: Base-Base interactions energy: -47.209 where: short stacking energy: -32.678 Base-Backbone interact. energy: 0.662 local terms energy: -74.984653 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -390.752290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752290 (E_RNA) where: Base-Base interactions energy: -269.304 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.723 local terms energy: -120.725199 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -376.741248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741248 (E_RNA) where: Base-Base interactions energy: -250.118 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.001 local terms energy: -126.622290 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -368.982557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.982557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.982557 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.124 local terms energy: -121.961757 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.848 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -369.706205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.706205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.706205 (E_RNA) where: Base-Base interactions energy: -250.762 where: short stacking energy: -109.638 Base-Backbone interact. energy: 0.026 local terms energy: -118.970750 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -356.325720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.325720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.325720 (E_RNA) where: Base-Base interactions energy: -240.546 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.317 local terms energy: -115.462497 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -376.340767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.340767 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.959 local terms energy: -120.088185 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -288.280087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.280087 (E_RNA) where: Base-Base interactions energy: -190.886 where: short stacking energy: -76.311 Base-Backbone interact. energy: 2.374 local terms energy: -99.768042 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -19.039 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -211.631417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.631417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631417 (E_RNA) where: Base-Base interactions energy: -131.897 where: short stacking energy: -64.378 Base-Backbone interact. energy: -1.312 local terms energy: -78.421935 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -125.533681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.533681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.533681 (E_RNA) where: Base-Base interactions energy: -53.579 where: short stacking energy: -39.575 Base-Backbone interact. energy: 0.362 local terms energy: -72.316550 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -7.659 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -127.249286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.249286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.249286 (E_RNA) where: Base-Base interactions energy: -61.426 where: short stacking energy: -31.043 Base-Backbone interact. energy: -1.364 local terms energy: -64.458353 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -15.116 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -386.086690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086690 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.044 local terms energy: -132.567479 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -383.252422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.252422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.252422 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.003 local terms energy: -121.359448 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -384.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.128158 (E_RNA) where: Base-Base interactions energy: -265.514 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.105 local terms energy: -118.509438 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -368.142116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.142116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.142116 (E_RNA) where: Base-Base interactions energy: -246.881 where: short stacking energy: -111.780 Base-Backbone interact. energy: -1.148 local terms energy: -120.112897 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -362.662812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.662812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.662812 (E_RNA) where: Base-Base interactions energy: -254.944 where: short stacking energy: -109.970 Base-Backbone interact. energy: -0.004 local terms energy: -107.713963 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -356.359720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.359720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.359720 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -109.767 Base-Backbone interact. energy: 0.672 local terms energy: -111.242401 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -301.145905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.145905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.145905 (E_RNA) where: Base-Base interactions energy: -203.535 where: short stacking energy: -88.843 Base-Backbone interact. energy: 0.883 local terms energy: -98.493738 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -27.637 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: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -278.674538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.674538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.674538 (E_RNA) where: Base-Base interactions energy: -190.952 where: short stacking energy: -79.256 Base-Backbone interact. energy: -0.155 local terms energy: -87.567867 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -16.131 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: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -107.249981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.249981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.249981 (E_RNA) where: Base-Base interactions energy: -35.799 where: short stacking energy: -34.701 Base-Backbone interact. energy: 0.662 local terms energy: -72.113171 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -119.465711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.465711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.465711 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.081 local terms energy: -83.377329 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -3.090 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -392.528259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.528259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.528259 (E_RNA) where: Base-Base interactions energy: -265.287 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.004 local terms energy: -127.237390 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -382.727058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.727058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.727058 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -117.821 Base-Backbone interact. energy: -0.009 local terms energy: -128.033165 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -34.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -368.203367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.203367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.203367 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.452 local terms energy: -121.869152 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -365.954668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954668 (E_RNA) where: Base-Base interactions energy: -243.453 where: short stacking energy: -113.085 Base-Backbone interact. energy: -1.592 local terms energy: -120.909028 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -18.511 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -350.571808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.571808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.571808 (E_RNA) where: Base-Base interactions energy: -240.513 where: short stacking energy: -108.923 Base-Backbone interact. energy: 0.191 local terms energy: -110.250163 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -355.978185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.978185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.978185 (E_RNA) where: Base-Base interactions energy: -250.001 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.014 local terms energy: -105.963170 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -309.285927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.285927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285927 (E_RNA) where: Base-Base interactions energy: -216.265 where: short stacking energy: -89.811 Base-Backbone interact. energy: -0.395 local terms energy: -92.625516 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -313.485823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.485823 (E_RNA) where: Base-Base interactions energy: -206.194 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.017 local terms energy: -107.274158 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -114.639017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.639017 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -44.158 Base-Backbone interact. energy: 0.473 local terms energy: -68.819915 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -114.103400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.103400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.103400 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -35.539 Base-Backbone interact. energy: -0.092 local terms energy: -71.710403 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -14.199 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: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -388.441465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.441465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.441465 (E_RNA) where: Base-Base interactions energy: -259.062 where: short stacking energy: -111.648 Base-Backbone interact. energy: -0.247 local terms energy: -129.131860 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -384.253272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253272 (E_RNA) where: Base-Base interactions energy: -260.476 where: short stacking energy: -123.329 Base-Backbone interact. energy: -1.055 local terms energy: -122.721563 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -382.377251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.377251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.377251 (E_RNA) where: Base-Base interactions energy: -257.544 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.003 local terms energy: -124.829566 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -19.129 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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -377.010558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.010558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.010558 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -109.527 Base-Backbone interact. energy: 0.657 local terms energy: -125.290841 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -34.735 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: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -368.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.134482 (E_RNA) where: Base-Base interactions energy: -244.093 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.278 local terms energy: -123.763231 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -33.771 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -347.569429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.569429 (E_RNA) where: Base-Base interactions energy: -234.938 where: short stacking energy: -104.678 Base-Backbone interact. energy: -0.270 local terms energy: -112.360691 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -325.160149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.160149 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.282 local terms energy: -101.087037 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -300.324649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.324649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.324649 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.088 local terms energy: -100.188769 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -21.912 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -123.861295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.861295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.861295 (E_RNA) where: Base-Base interactions energy: -71.504 where: short stacking energy: -27.986 Base-Backbone interact. energy: 0.136 local terms energy: -52.493418 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -3.653 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: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -122.768552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.768552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.768552 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -34.708 Base-Backbone interact. energy: -0.598 local terms energy: -70.181774 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -398.928707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.928707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.928707 (E_RNA) where: Base-Base interactions energy: -273.915 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.265 local terms energy: -124.747955 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -380.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.099554 (E_RNA) where: Base-Base interactions energy: -254.871 where: short stacking energy: -117.812 Base-Backbone interact. energy: -0.239 local terms energy: -124.989904 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.538 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -383.390127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.390127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.390127 (E_RNA) where: Base-Base interactions energy: -259.401 where: short stacking energy: -116.944 Base-Backbone interact. energy: -0.263 local terms energy: -123.726337 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.047 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -375.373562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.373562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.373562 (E_RNA) where: Base-Base interactions energy: -247.113 where: short stacking energy: -108.279 Base-Backbone interact. energy: -1.168 local terms energy: -127.092486 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -364.930141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.930141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.930141 (E_RNA) where: Base-Base interactions energy: -252.088 where: short stacking energy: -107.246 Base-Backbone interact. energy: -0.294 local terms energy: -112.547493 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -27.610 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -347.365901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.365901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.365901 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.151 local terms energy: -111.035628 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -300.923810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.923810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.923810 (E_RNA) where: Base-Base interactions energy: -202.607 where: short stacking energy: -93.418 Base-Backbone interact. energy: 1.069 local terms energy: -99.385142 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -297.801566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.801566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.801566 (E_RNA) where: Base-Base interactions energy: -189.066 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.292 local terms energy: -108.443451 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -109.931891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.931891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.931891 (E_RNA) where: Base-Base interactions energy: -39.455 where: short stacking energy: -37.566 Base-Backbone interact. energy: 0.015 local terms energy: -70.491379 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: 2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -121.049162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.049162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.049162 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -38.839 Base-Backbone interact. energy: 0.465 local terms energy: -82.675933 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -12.393 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -399.842913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842913 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -116.836 Base-Backbone interact. energy: -1.067 local terms energy: -133.107305 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -383.454066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454066 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -110.179 Base-Backbone interact. energy: -0.016 local terms energy: -123.122316 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.908 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: 463 Temperature: 1.000000 Total energy: -381.639903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.639903 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.001 local terms energy: -118.140331 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -366.052875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.052875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.052875 (E_RNA) where: Base-Base interactions energy: -248.837 where: short stacking energy: -109.019 Base-Backbone interact. energy: -0.004 local terms energy: -117.212212 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -360.340138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.340138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340138 (E_RNA) where: Base-Base interactions energy: -241.188 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.675 local terms energy: -118.476754 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -17.237 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: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -357.161359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.161359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.161359 (E_RNA) where: Base-Base interactions energy: -242.418 where: short stacking energy: -99.607 Base-Backbone interact. energy: 0.478 local terms energy: -115.220661 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -323.279716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279716 (E_RNA) where: Base-Base interactions energy: -223.779 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.001 local terms energy: -99.499952 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -297.457612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.457612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.457612 (E_RNA) where: Base-Base interactions energy: -193.809 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.088 local terms energy: -103.560693 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -113.029715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.029715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.029715 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.144 local terms energy: -69.185100 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -1.356 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: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.429778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429778 (E_RNA) where: Base-Base interactions energy: -55.458 where: short stacking energy: -24.417 Base-Backbone interact. energy: 1.583 local terms energy: -58.554517 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: 0.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -394.774137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.774137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.774137 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -113.576 Base-Backbone interact. energy: 0.564 local terms energy: -128.285871 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -401.605602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.605602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.605602 (E_RNA) where: Base-Base interactions energy: -271.438 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.149 local terms energy: -130.018773 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.693 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -383.598403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.598403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.598403 (E_RNA) where: Base-Base interactions energy: -261.729 where: short stacking energy: -114.460 Base-Backbone interact. energy: -1.582 local terms energy: -120.287725 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -364.381044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.381044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.381044 (E_RNA) where: Base-Base interactions energy: -252.595 where: short stacking energy: -107.889 Base-Backbone interact. energy: 0.922 local terms energy: -112.708251 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -29.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -350.345800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.345800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.345800 (E_RNA) where: Base-Base interactions energy: -236.906 where: short stacking energy: -104.074 Base-Backbone interact. energy: -0.001 local terms energy: -113.438958 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -351.311081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.311081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.311081 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -107.649 Base-Backbone interact. energy: -1.998 local terms energy: -108.749501 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -307.476939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.476939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.476939 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -82.348 Base-Backbone interact. energy: -0.319 local terms energy: -102.436332 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -14.457 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: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -340.693763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.693763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.693763 (E_RNA) where: Base-Base interactions energy: -238.768 where: short stacking energy: -104.590 Base-Backbone interact. energy: -0.156 local terms energy: -101.769689 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -116.911764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.911764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.911764 (E_RNA) where: Base-Base interactions energy: -56.131 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.190 local terms energy: -60.591176 where: bonds (distance) C4'-P energy: -10.859 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.304 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: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -113.470561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.470561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.470561 (E_RNA) where: Base-Base interactions energy: -36.007 where: short stacking energy: -36.007 Base-Backbone interact. energy: -0.331 local terms energy: -77.132814 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -390.769616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.769616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769616 (E_RNA) where: Base-Base interactions energy: -269.019 where: short stacking energy: -126.933 Base-Backbone interact. energy: -0.603 local terms energy: -121.146764 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -16.522 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -382.005888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.005888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.005888 (E_RNA) where: Base-Base interactions energy: -250.498 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.142 local terms energy: -131.366739 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -379.051925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.051925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.051925 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.483 local terms energy: -123.948758 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -36.623 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: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -371.340107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.340107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.340107 (E_RNA) where: Base-Base interactions energy: -250.926 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.023 local terms energy: -120.391189 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -35.619 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: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -372.380841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.380841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.380841 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -113.168 Base-Backbone interact. energy: -0.617 local terms energy: -119.559187 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.946 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: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -357.320235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.320235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.320235 (E_RNA) where: Base-Base interactions energy: -241.142 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.239 local terms energy: -115.938807 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -311.346965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.346965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.346965 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -82.480 Base-Backbone interact. energy: -0.158 local terms energy: -90.278774 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -295.590544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.590544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.590544 (E_RNA) where: Base-Base interactions energy: -199.281 where: short stacking energy: -91.637 Base-Backbone interact. energy: -0.005 local terms energy: -96.304326 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -27.018 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -112.921894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.921894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.921894 (E_RNA) where: Base-Base interactions energy: -43.655 where: short stacking energy: -37.949 Base-Backbone interact. energy: 1.508 local terms energy: -70.774991 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -108.034507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.034507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.034507 (E_RNA) where: Base-Base interactions energy: -38.858 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.947 local terms energy: -68.229606 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -399.569518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.569518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.569518 (E_RNA) where: Base-Base interactions energy: -261.776 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.627 local terms energy: -137.166891 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -393.286582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.286582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.286582 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.913 local terms energy: -132.363754 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -37.755 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: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -369.543562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.543562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.543562 (E_RNA) where: Base-Base interactions energy: -255.476 where: short stacking energy: -114.549 Base-Backbone interact. energy: -0.007 local terms energy: -114.060544 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -373.720915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.720915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.720915 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -109.719 Base-Backbone interact. energy: 0.205 local terms energy: -122.920096 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -35.320 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: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -363.567515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.567515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.567515 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.093 local terms energy: -118.160853 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.434 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -356.788551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.788551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.788551 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -110.282 Base-Backbone interact. energy: -0.471 local terms energy: -105.131254 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -31.627 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -311.055246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.055246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.055246 (E_RNA) where: Base-Base interactions energy: -210.758 where: short stacking energy: -87.891 Base-Backbone interact. energy: 0.426 local terms energy: -100.722565 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -287.910462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.910462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.910462 (E_RNA) where: Base-Base interactions energy: -181.236 where: short stacking energy: -75.594 Base-Backbone interact. energy: -0.050 local terms energy: -106.625046 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -22.805 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: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -120.307477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.307477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.307477 (E_RNA) where: Base-Base interactions energy: -50.223 where: short stacking energy: -30.120 Base-Backbone interact. energy: 1.254 local terms energy: -71.338238 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -98.916583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.916583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.916583 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -17.810 Base-Backbone interact. energy: 0.160 local terms energy: -62.997585 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: 4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -386.885817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.885817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.885817 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -126.478 Base-Backbone interact. energy: -0.793 local terms energy: -121.738425 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -371.114466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114466 (E_RNA) where: Base-Base interactions energy: -243.999 where: short stacking energy: -106.348 Base-Backbone interact. energy: -0.011 local terms energy: -127.104247 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -381.585719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.585719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.585719 (E_RNA) where: Base-Base interactions energy: -252.925 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.156 local terms energy: -128.504283 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -372.531999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.531999 (E_RNA) where: Base-Base interactions energy: -252.566 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.002 local terms energy: -119.964359 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -363.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.202666 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.309 local terms energy: -115.990249 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -360.197135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.197135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.197135 (E_RNA) where: Base-Base interactions energy: -239.588 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.135 local terms energy: -120.473523 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -297.952283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.952283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.952283 (E_RNA) where: Base-Base interactions energy: -202.912 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.128 local terms energy: -94.912050 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -315.286383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.286383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.286383 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.124 local terms energy: -104.309246 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -16.579 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: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -115.439689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.439689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.439689 (E_RNA) where: Base-Base interactions energy: -47.967 where: short stacking energy: -27.902 Base-Backbone interact. energy: 0.207 local terms energy: -67.679203 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -109.845876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.845876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.845876 (E_RNA) where: Base-Base interactions energy: -46.877 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.325 local terms energy: -62.643994 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -2.580 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: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -391.625840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625840 (E_RNA) where: Base-Base interactions energy: -260.433 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.882 local terms energy: -130.311590 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -35.922 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -388.298413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298413 (E_RNA) where: Base-Base interactions energy: -269.815 where: short stacking energy: -122.832 Base-Backbone interact. energy: -0.307 local terms energy: -118.176144 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -16.642 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -388.037054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037054 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.023 local terms energy: -121.340548 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -18.381 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: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -371.464673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.464673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.464673 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -110.260 Base-Backbone interact. energy: -2.455 local terms energy: -116.671159 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -351.596938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.596938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.596938 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.185 local terms energy: -104.777446 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -303.449159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.449159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.449159 (E_RNA) where: Base-Base interactions energy: -208.321 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.024 local terms energy: -95.103921 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -315.077773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.077773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.077773 (E_RNA) where: Base-Base interactions energy: -205.288 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.068 local terms energy: -109.721846 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.049 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -311.463037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.463037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.463037 (E_RNA) where: Base-Base interactions energy: -216.147 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.291 local terms energy: -95.024862 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -111.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.725300 (E_RNA) where: Base-Base interactions energy: -39.216 where: short stacking energy: -31.719 Base-Backbone interact. energy: 1.200 local terms energy: -73.709612 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -11.339 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: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -120.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.491567 (E_RNA) where: Base-Base interactions energy: -54.208 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.361 local terms energy: -65.922369 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/rna-3fae6621_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -386.612364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.612364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.612364 (E_RNA) where: Base-Base interactions energy: -262.325 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.024 local terms energy: -124.263222 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -17.519 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: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -382.101724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.101724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.101724 (E_RNA) where: Base-Base interactions energy: -258.141 where: short stacking energy: -111.504 Base-Backbone interact. energy: -0.706 local terms energy: -123.254918 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -375.698939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698939 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.292 local terms energy: -118.810495 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -34.069 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: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -365.872448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.872448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.872448 (E_RNA) where: Base-Base interactions energy: -250.831 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.201 local terms energy: -114.841146 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -367.755947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.755947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.755947 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -110.211 Base-Backbone interact. energy: -1.583 local terms energy: -114.416498 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -32.836 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -310.435160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.435160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.435160 (E_RNA) where: Base-Base interactions energy: -208.659 where: short stacking energy: -98.261 Base-Backbone interact. energy: 0.151 local terms energy: -101.926957 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.785 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -315.389981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.389981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.389981 (E_RNA) where: Base-Base interactions energy: -210.967 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.642 local terms energy: -103.781059 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -296.305683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.305683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.305683 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.751 local terms energy: -95.662450 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.105 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: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -115.228623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.228623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.228623 (E_RNA) where: Base-Base interactions energy: -55.260 where: short stacking energy: -37.964 Base-Backbone interact. energy: 0.004 local terms energy: -59.972286 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -10.271 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -109.368945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.368945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.368945 (E_RNA) where: Base-Base interactions energy: -34.763 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.424 local terms energy: -74.182191 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -1.525 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -390.832386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.832386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.832386 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -119.115 Base-Backbone interact. energy: -0.852 local terms energy: -125.711670 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -36.257 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: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -384.934293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.934293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.934293 (E_RNA) where: Base-Base interactions energy: -259.824 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.042 local terms energy: -125.068373 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -384.862284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.862284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.862284 (E_RNA) where: Base-Base interactions energy: -259.509 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.259 local terms energy: -125.094807 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -358.948474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.948474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.948474 (E_RNA) where: Base-Base interactions energy: -243.295 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.810 local terms energy: -114.843487 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -30.888 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: 470 Temperature: 1.100000 Total energy: -365.676342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.676342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.676342 (E_RNA) where: Base-Base interactions energy: -246.288 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.049 local terms energy: -119.339778 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -30.497 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -303.493147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.493147 (E_RNA) where: Base-Base interactions energy: -203.111 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.005 local terms energy: -100.377464 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -11.183 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: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -292.879628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.879628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.879628 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.205 local terms energy: -99.311663 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -21.111 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: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -242.614773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.614773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.614773 (E_RNA) where: Base-Base interactions energy: -157.530 where: short stacking energy: -61.480 Base-Backbone interact. energy: -1.531 local terms energy: -83.554348 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -8.514 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: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -117.235594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.235594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.235594 (E_RNA) where: Base-Base interactions energy: -55.206 where: short stacking energy: -36.742 Base-Backbone interact. energy: -0.265 local terms energy: -61.764710 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -111.591573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.591573 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -40.403 Base-Backbone interact. energy: -0.256 local terms energy: -70.639284 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -5.528 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -398.251547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.251547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.251547 (E_RNA) where: Base-Base interactions energy: -273.490 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.236 local terms energy: -124.526368 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -19.581 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: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -394.642047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.642047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.642047 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -122.158 Base-Backbone interact. energy: -0.493 local terms energy: -122.238888 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -369.942617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.942617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.942617 (E_RNA) where: Base-Base interactions energy: -253.415 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.004 local terms energy: -116.523357 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -384.767328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.767328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.767328 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -119.379 Base-Backbone interact. energy: -0.001 local terms energy: -120.781043 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -371.751404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.751404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.751404 (E_RNA) where: Base-Base interactions energy: -254.889 where: short stacking energy: -113.281 Base-Backbone interact. energy: -0.008 local terms energy: -116.855010 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -315.874568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874568 (E_RNA) where: Base-Base interactions energy: -215.204 where: short stacking energy: -95.755 Base-Backbone interact. energy: -0.587 local terms energy: -100.083094 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -28.348 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: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -299.170959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.170959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170959 (E_RNA) where: Base-Base interactions energy: -192.396 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.169 local terms energy: -106.606097 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -25.309 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: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -251.920184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.920184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.920184 (E_RNA) where: Base-Base interactions energy: -164.101 where: short stacking energy: -72.611 Base-Backbone interact. energy: 2.564 local terms energy: -90.382600 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -124.059480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.059480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.059480 (E_RNA) where: Base-Base interactions energy: -53.361 where: short stacking energy: -34.346 Base-Backbone interact. energy: -0.507 local terms energy: -70.191202 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: 1.695 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -117.202092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.202092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.202092 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -38.832 Base-Backbone interact. energy: -0.439 local terms energy: -71.585864 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE